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

C30H37F3N2O3S — CID 90973002

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

1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one (PubChem CID 90973002) has the molecular formula C30H37F3N2O3S and a molecular weight of 562.70 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one
• PubChem CID: 90973002
• Molecular Formula: C30H37F3N2O3S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.25
• IUPAC Name: 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CCC(C=Cc3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C30H37F3N2O3S/c1-21(2)34(3)26-14-15-28(24(19-26)20-39(37,38)27-10-5-4-6-11-27)35-17-16-23(29(35)36)13-12-22-8-7-9-25(18-22)30(31,32)33/h4-13,18,21,23-24,26,28H,14-17,19-20H2,1-3H3/t23?,24-,26+,28-/m0/s1
• InChIKey: CJAZOCBQLCWPNO-JMVRQLCLSA-N
• XLogP: 5.92
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one (CID 90973002) is 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CCC(C=Cc3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

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

The InChIKey is CJAZOCBQLCWPNO-JMVRQLCLSA-N. The full InChI is InChI=1S/C30H37F3N2O3S/c1-21(2)34(3)26-14-15-28(24(19-26)20-39(37,38)27-10-5-4-6-11-27)35-17-16-23(29(35)36)13-12-22-8-7-9-25(18-22)30(31,32)33/h4-13,18,21,23-24,26,28H,14-17,19-20H2,1-3H3/t23?,24-,26+,28-/m0/s1.

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

1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one has a molecular weight of 562.70 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one is sourced from PubChem (CID 90973002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).