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

C25H36F3N3O4S — CID 68769143

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

N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 68769143) has the molecular formula C25H36F3N3O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 68769143
• Molecular Formula: C25H36F3N3O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.24
• IUPAC Name: N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C25H36F3N3O4S/c1-5-36(34,35)15-18-14-20(30(4)16(2)3)9-10-22(18)31-12-11-21(24(31)33)29-23(32)17-7-6-8-19(13-17)25(26,27)28/h6-8,13,16,18,20-22H,5,9-12,14-15H2,1-4H3,(H,29,32)/t18-,20+,21-,22-/m0/s1
• InChIKey: VPQJUCNKBPHRCP-FKVLARQCSA-N
• XLogP: 3.35
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.35
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-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 68769143) is N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(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-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C1=O.

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

The InChIKey is VPQJUCNKBPHRCP-FKVLARQCSA-N. The full InChI is InChI=1S/C25H36F3N3O4S/c1-5-36(34,35)15-18-14-20(30(4)16(2)3)9-10-22(18)31-12-11-21(24(31)33)29-23(32)17-7-6-8-19(13-17)25(26,27)28/h6-8,13,16,18,20-22H,5,9-12,14-15H2,1-4H3,(H,29,32)/t18-,20+,21-,22-/m0/s1.

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

N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 531.64 g/mol, XLogP of 3.35, 8 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-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68769143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).