(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

C30H39F3N2O4S — CID 69034714

About (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (PubChem CID 69034714) has the molecular formula C30H39F3N2O4S and a molecular weight of 580.71 g/mol. Its IUPAC name is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
• PubChem CID: 69034714
• Molecular Formula: C30H39F3N2O4S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.26
• IUPAC Name: (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@@H](CC(O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C30H39F3N2O4S/c1-20(2)34(3)25-12-13-27(23(17-25)19-40(38,39)26-10-5-4-6-11-26)35-15-14-22(29(35)37)18-28(36)21-8-7-9-24(16-21)30(31,32)33/h4-11,16,20,22-23,25,27-28,36H,12-15,17-19H2,1-3H3/t22-,23-,25+,27-,28?/m0/s1
• InChIKey: GIWDKUSHDBMOGW-HZGMRDJYSA-N
• XLogP: 5.33
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?

The IUPAC name of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (CID 69034714) is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?

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

What is the InChIKey of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?

The InChIKey is GIWDKUSHDBMOGW-HZGMRDJYSA-N. The full InChI is InChI=1S/C30H39F3N2O4S/c1-20(2)34(3)25-12-13-27(23(17-25)19-40(38,39)26-10-5-4-6-11-26)35-15-14-22(29(35)37)18-28(36)21-8-7-9-24(16-21)30(31,32)33/h4-11,16,20,22-23,25,27-28,36H,12-15,17-19H2,1-3H3/t22-,23-,25+,27-,28?/m0/s1.

What are the key properties of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?

(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 580.71 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 69034714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).