(2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide

C25H22F9NO2 — CID 152910065

About (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide

(2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide (PubChem CID 152910065) has the molecular formula C25H22F9NO2 and a molecular weight of 539.44 g/mol. Its IUPAC name is (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide
• PubChem CID: 152910065
• Molecular Formula: C25H22F9NO2
• Molecular Weight: 539.44 g/mol
• Exact Mass: 539.15
• IUPAC Name: (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide
• SMILES: Cc1cccc(C(/C=C/c2ccc(C(=O)C[C@H](C)C(=O)NCC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)c1
• InChI: InChI=1S/C25H22F9NO2/c1-14-4-3-5-17(10-14)19(24(29,30)31)9-7-16-6-8-18(20(12-16)25(32,33)34)21(36)11-15(2)22(37)35-13-23(26,27)28/h3-10,12,15,19H,11,13H2,1-2H3,(H,35,37)/b9-7+/t15-,19?/m0/s1
• InChIKey: UHAKBTVIHJQTFE-KDVAXBNHSA-N
• XLogP: 7.26
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide?

The IUPAC name of (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide (CID 152910065) is (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide.

What is the SMILES notation for (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide?

The canonical SMILES for (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide is Cc1cccc(C(/C=C/c2ccc(C(=O)C[C@H](C)C(=O)NCC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)c1.

What is the InChIKey of (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide?

The InChIKey is UHAKBTVIHJQTFE-KDVAXBNHSA-N. The full InChI is InChI=1S/C25H22F9NO2/c1-14-4-3-5-17(10-14)19(24(29,30)31)9-7-16-6-8-18(20(12-16)25(32,33)34)21(36)11-15(2)22(37)35-13-23(26,27)28/h3-10,12,15,19H,11,13H2,1-2H3,(H,35,37)/b9-7+/t15-,19?/m0/s1.

What are the key properties of (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide?

(2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide has a molecular weight of 539.44 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methylphenyl)but-1-enyl]phenyl]butanamide is sourced from PubChem (CID 152910065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).