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

C31H40F3N3O4S — CID 91098235

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

1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(methoxyamino)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one (PubChem CID 91098235) has the molecular formula C31H40F3N3O4S and a molecular weight of 607.74 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(methoxyamino)-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-(methoxyamino)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one
• PubChem CID: 91098235
• Molecular Formula: C31H40F3N3O4S
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.27
• IUPAC Name: 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(methoxyamino)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one
• SMILES: CONC(=CC1CCN([C@H]2CC[C@@H](N(C)C(C)C)C[C@H]2CS(=O)(=O)c2ccccc2)C1=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H40F3N3O4S/c1-21(2)36(3)26-13-14-29(24(18-26)20-42(39,40)27-11-6-5-7-12-27)37-16-15-23(30(37)38)19-28(35-41-4)22-9-8-10-25(17-22)31(32,33)34/h5-12,17,19,21,23-24,26,29,35H,13-16,18,20H2,1-4H3/t23?,24-,26+,29-/m0/s1
• InChIKey: AFGCMVIWFPKJFQ-ALRSNXMXSA-N
• XLogP: 5.40
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(methoxyamino)-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-(methoxyamino)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one (CID 91098235) is 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(methoxyamino)-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-(methoxyamino)-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-(methoxyamino)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one is CONC(=CC1CCN([C@H]2CC[C@@H](N(C)C(C)C)C[C@H]2CS(=O)(=O)c2ccccc2)C1=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is AFGCMVIWFPKJFQ-ALRSNXMXSA-N. The full InChI is InChI=1S/C31H40F3N3O4S/c1-21(2)36(3)26-13-14-29(24(18-26)20-42(39,40)27-11-6-5-7-12-27)37-16-15-23(30(37)38)19-28(35-41-4)22-9-8-10-25(17-22)31(32,33)34/h5-12,17,19,21,23-24,26,29,35H,13-16,18,20H2,1-4H3/t23?,24-,26+,29-/m0/s1.

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

1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(methoxyamino)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one has a molecular weight of 607.74 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-(methoxyamino)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one is sourced from PubChem (CID 91098235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).