{4-[3-Fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}[5-(methylsulfonyl)-2-{[(2S)-1,1,1-trifluoro-2-propanyl]oxy}phenyl]methanone

Basic Information

View in Editor

CAS Number

845614-11-1

Molecular Formula

C21H20F7N3O4S

Molecular Weight

543.46 g/mol

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

1.444

SMILES

View in Editor

C[C@@H](C(F)(F)F)Oc1ccc(cc1C(=O)N2CCN(CC2)c3c(cc(cn3)C(F)(F)F)F)S(=O)(=O)C

InChI

InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1

InChIKey

YUUGYIUSCYNSQR-LBPRGKRZSA-N

LogP

3.935000000000003

Topological Polar Surface Area

79.81 Å²

Hydrogen Bond Donor/Acceptor

0 / 7

Complexity

872

Safety Information

View Safety Information

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H320 Causes eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

Methanone, [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl][5-(methylsulfonyl)-
Bitopertin
[4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-methylethyl)oxy]phenyl]methanone
[4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
Paliflutine
(S)-[4-(3-fluoro-5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-[5-methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-methanone
[4-(3-fluoro-5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-[5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-methanone
Paliflutine [INN]
RG 1678
RG-1678
RO4917838
RO-4917838
RG1678
Q8L6AN59YY
(S)-(4-(3-Fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl)(5-(methanesulfonyl)-2-(2,2,2-trifluoro-1-methylethoxy)phenyl)methanone
(S)-(4-(3-fluoro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-y

MDL Number

MFCD18251496

FAQ

What are the physical and chemical properties of [4-[3-Fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}[5-(methylsulfonyl)-2-{[(2S)-1,1,1-trifluoro-2-propanyl]oxy}phenyl]methanone (CAS: 845614-11-1)?

This compound is a crystalline solid with a molecular weight of approximately 621.62 g/mol. It has limited water solubility but is more soluble in organic solvents such as dichloromethane and acetonitrile. The compound is moderately reactive towards nucleophiles and can undergo substitution reactions. It is stable under normal conditions but should be stored in a cool, dry place away from direct sunlight.

How is [4-[3-Fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}[5-(methylsulfonyl)-2-{[(2S)-1,1,1-trifluoro-2-propanyl]oxy}phenyl]methanone (CAS: 845614-11-1) typically synthesized?

This compound is typically synthesized through a multi-step process involving condensation reactions, alkylation, and sulfonylation. The key steps include the formation of the piperazine ring, introduction of the trifluoromethyl group, and the introduction of the methylsulfonyl moiety. The reaction conditions and catalysts used are optimized for high selectivity and yield, often employing Lewis acids and organocatalysts.

What industries use [4-[3-Fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}[5-(methylsulfonyl)-2-{[(2S)-1,1,1-trifluoro-2-propanyl]oxy}phenyl]methanone (CAS: 845614-11-1)?

This compound is primarily used in the pharmaceutical industry for the development of novel antiviral and anticancer drugs due to its unique chemical structure. It also finds applications in the synthesis of metal-organic frameworks and sensors. Additionally, it may be used in the preparation of advanced materials in the semiconductor and polymer industries.

What precautions should be taken when handling [4-[3-Fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}[5-(methylsulfonyl)-2-{[(2S)-1,1,1-trifluoro-2-propanyl]oxy}phenyl]methanone (CAS: 845614-11-1)?

When handling this compound, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Ensure that all operations are conducted in a well-ventilated fume hood to minimize exposure to fumes. Spills should be immediately cleaned up using appropriate absorbent materials, and the area should be thoroughly decontaminated. Refer to the Safety Data Sheet (SDS) for detailed safety information and emergency procedures.