N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C30H38F3N3O4S — CID 46886055

About N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 46886055) has the molecular formula C30H38F3N3O4S and a molecular weight of 593.71 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 46886055
• Molecular Formula: C30H38F3N3O4S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.25
• IUPAC Name: N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN(C(C)C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C30H38F3N3O4S/c1-4-35(20(2)3)24-13-14-27(22(18-24)19-41(39,40)25-11-6-5-7-12-25)36-16-15-26(29(36)38)34-28(37)21-9-8-10-23(17-21)30(31,32)33/h5-12,17,20,22,24,26-27H,4,13-16,18-19H2,1-3H3,(H,34,37)/t22-,24+,26-,27-/m0/s1
• InChIKey: GGIXBIVLYUNLOM-JIWYJQEDSA-N
• XLogP: 4.78
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 46886055) is N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is CCN(C(C)C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is GGIXBIVLYUNLOM-JIWYJQEDSA-N. The full InChI is InChI=1S/C30H38F3N3O4S/c1-4-35(20(2)3)24-13-14-27(22(18-24)19-41(39,40)25-11-6-5-7-12-25)36-16-15-26(29(36)38)34-28(37)21-9-8-10-23(17-21)30(31,32)33/h5-12,17,20,22,24,26-27H,4,13-16,18-19H2,1-3H3,(H,34,37)/t22-,24+,26-,27-/m0/s1.

What are the key properties of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 593.71 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[ethyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46886055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).