N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C30H38F3N3O4S — CID 69035265

About N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 69035265) has the molecular formula C30H38F3N3O4S and a molecular weight of 593.71 g/mol. Its IUPAC name is N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69035265
• Molecular Formula: C30H38F3N3O4S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.25
• IUPAC Name: N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: CC(C)C(C)NC1CCC(CS(=O)(=O)c2ccccc2)(N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)CC1
• InChI: InChI=1S/C30H38F3N3O4S/c1-20(2)21(3)34-24-12-15-29(16-13-24,19-41(39,40)25-10-5-4-6-11-25)36-17-14-26(28(36)38)35-27(37)22-8-7-9-23(18-22)30(31,32)33/h4-11,18,20-21,24,26,34H,12-17,19H2,1-3H3,(H,35,37)/t21?,24?,26-,29?/m0/s1
• InChIKey: YBPJKLGNDCAIFI-XLWPALQSSA-N
• XLogP: 4.83
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• 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	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 69035265) is N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is CC(C)C(C)NC1CCC(CS(=O)(=O)c2ccccc2)(N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)CC1.

What is the InChIKey of N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is YBPJKLGNDCAIFI-XLWPALQSSA-N. The full InChI is InChI=1S/C30H38F3N3O4S/c1-20(2)21(3)34-24-12-15-29(16-13-24,19-41(39,40)25-10-5-4-6-11-25)36-17-14-26(28(36)38)35-27(37)22-8-7-9-23(18-22)30(31,32)33/h4-11,18,20-21,24,26,34H,12-17,19H2,1-3H3,(H,35,37)/t21?,24?,26-,29?/m0/s1.

What are the key properties of N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 593.71 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[1-(benzenesulfonylmethyl)-4-(3-methylbutan-2-ylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69035265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).