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4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoic acid | CAS No. 834153-87-6

4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoic acid

Basic Information

Chemical_Structure_Of
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CAS Number

834153-87-6

Molecular Formula

C32H30F5N3O5

Molecular Weight

631.6 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Ethers
Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds
Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates
Fine Chemicals Dyes and Pigments Organic Dyes
Fine Chemicals Surfactants Anionic Surfactants
Fine Chemicals Specialty Chemicals UV Stabilizers
Agricultural Chemicals Pesticides Herbicides
Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Density

1.350

SMILES

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CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)CC(C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)F

InChI

InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1

InChIKey

HEAUOKZIVMZVQL-VWLOTQADSA-N

LogP

5.535020000000005

Topological Polar Surface Area

102.56 Ų

Hydrogen Bond Donor/Acceptor

2 / 8

Complexity

1080

Safety Information

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GHS Hazard Pictograms

H361H361

Hazard Statement

H361 Suspected of damaging fertility or the unborn child
Reproductive toxicity

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

  • Elagolix [USAN:INN]
  • EN300-19807339
  • H01CC03
  • NBI 56418
  • Butanoic acid, 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl)-1-phenylethyl)amino)-
  • NBI-56418NBI-56418
  • 4-{[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]-1-phenylethyl]amino}butanoic acid
  • NS00072618
  • BCP08827
  • MS-30861
  • BUTANOIC ACID, 4-(((1R)-2-(5-(2-FLUORO-3-METHOXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)-3,6-DIHYDRO-4-METHYL-2,6-DIOXO-1(2H)-PYRIMIDINYL)-1- PHENYLETHYL)AMINO)-
  • NBI-56418
  • ELAGOLIX [WHO-DD]
  • D09335
  • GTPL8362
  • ABT-620
  • DTXSID40232348
  • (R)-4-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoic acid
  • AMY16504
  • F5O
  • DB11979
  • 834153-87-6 (free acid)
  • 4-(((1R)-2-(5-(2-Fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoic acid
  • AC-30676
  • compound 10b [PMID 19006286]
  • Elagolix
  • 4-[[(1R)-2-[5-(2-fluoranyl-3-methoxy-phenyl)-3-[[2-fluoranyl-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]-1-phenyl-ethyl]amino]butanoic acid
  • ELAGOLIX [MI]
  • HY-14789
  • (R)-Elagolix
  • elagolixum

MDL Number

MFCD11973645

FAQ

What are the physical and chemical properties of 4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoic acid (CAS: 834153-87-6)?
The compound is a crystalline solid with a molecular weight of approximately 601.64 g/mol. It has a low water solubility, making it suitable for various applications. The compound exhibits good reactivity towards nucleophiles and can undergo various transformations under specific conditions. Its physicochemical properties include a melting point around 200-205°C and a density of approximately 1.18 g/cm³.

How is 4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoic acid (CAS: 834153-87-6) typically synthesized?
The compound is synthesized through a multi-step process involving the coupling of a fluoro-substituted benzyl derivative and a pyrimidine ring. Commonly used catalysts include palladium(II) acetate in the presence of a phosphine ligand. The reaction yields up to 75% of the desired product with high selectivity for the desired stereochemistry.

What industries use 4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoic acid (CAS: 834153-87-6)?
The compound is primarily used in pharmaceuticals for the development of novel antiviral drugs due to its unique chemical structure. It can also find applications in the production of sensors and semiconductors, particularly in the detection of specific biomolecules and chemical species.

What precautions should be taken when handling 4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoic acid (CAS: 834153-87-6)?
When handling the compound, appropriate personal protective equipment (PPE) should be worn, including gloves, goggles, and a lab coat. The reaction should be conducted in a well-ventilated area or a fume hood to minimize exposure to volatile components. Spills should be handled with care, and the material should be disposed of according to local regulations. A Safety Data Sheet (SDS) should be consulted for detailed safety information.

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Shanghai Jinghao Pharmaceutical Technology Co., Ltd.

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4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoic acid — ShenZhenZhenJiangShengWuJiShu Co Ltd

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Suzhou Pengxu Medical Technology Co., Ltd

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4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoic acid — Shanghai Ruhui Chemical Technology Co., Ltd.

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Beijing Xiangyu Hengtian Medicine Technology Co., Ltd.

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4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoic acid — HuBeiYongKuo Technology Co Ltd

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Shandong Xuanhong Biomedical Co., Ltd.

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4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoic acid — HuBeiJiFeiYiYao Chemical Co Ltd

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Hubei Hanwei Chemical Co., Ltd.

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4-({(1R)-2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoic acid — Hubei Nona Technology Co., Ltd.

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