(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide

C31H34F4N4O4S — CID 11239088

About (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide

(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide (PubChem CID 11239088) has the molecular formula C31H34F4N4O4S and a molecular weight of 634.70 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide
• PubChem CID: 11239088
• Molecular Formula: C31H34F4N4O4S
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.22
• IUPAC Name: (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
• InChI: InChI=1S/C31H34F4N4O4S/c1-30(2,32)19-25(37-28(31(33,34)35)23-15-13-22(14-16-23)21-9-4-3-5-10-21)29(41)38-24-11-8-18-39(20-26(24)40)44(42,43)27-12-6-7-17-36-27/h3-7,9-10,12-17,24-25,28,37H,8,11,18-20H2,1-2H3,(H,38,41)/t24?,25-,28-/m0/s1
• InChIKey: VJJNOKSMUTUSLY-RRNYZTCWSA-N
• XLogP: 4.99
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide?

The IUPAC name of (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide (CID 11239088) is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide.

What is the SMILES notation for (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide?

The canonical SMILES for (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O.

What is the InChIKey of (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide?

The InChIKey is VJJNOKSMUTUSLY-RRNYZTCWSA-N. The full InChI is InChI=1S/C31H34F4N4O4S/c1-30(2,32)19-25(37-28(31(33,34)35)23-15-13-22(14-16-23)21-9-4-3-5-10-21)29(41)38-24-11-8-18-39(20-26(24)40)44(42,43)27-12-6-7-17-36-27/h3-7,9-10,12-17,24-25,28,37H,8,11,18-20H2,1-2H3,(H,38,41)/t24?,25-,28-/m0/s1.

What are the key properties of (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide?

(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide has a molecular weight of 634.70 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 11239088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).