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

C28H36F3N3O3S — CID 69035746

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

1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one (PubChem CID 69035746) has the molecular formula C28H36F3N3O3S and a molecular weight of 551.68 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
• PubChem CID: 69035746
• Molecular Formula: C28H36F3N3O3S
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.24
• IUPAC Name: 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CCC(Nc3ccc(C(F)(F)F)cc3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C28H36F3N3O3S/c1-19(2)33(3)23-13-14-26(20(17-23)18-38(36,37)24-7-5-4-6-8-24)34-16-15-25(27(34)35)32-22-11-9-21(10-12-22)28(29,30)31/h4-12,19-20,23,25-26,32H,13-18H2,1-3H3/t20-,23+,25?,26-/m0/s1
• InChIKey: FMOPFORBCZHKMX-MMRLGYQRSA-N
• XLogP: 5.07
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one (CID 69035746) is 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one.

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

The canonical SMILES for 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CCC(Nc3ccc(C(F)(F)F)cc3)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-[4-(trifluoromethyl)anilino]pyrrolidin-2-one?

The InChIKey is FMOPFORBCZHKMX-MMRLGYQRSA-N. The full InChI is InChI=1S/C28H36F3N3O3S/c1-19(2)33(3)23-13-14-26(20(17-23)18-38(36,37)24-7-5-4-6-8-24)34-16-15-25(27(34)35)32-22-11-9-21(10-12-22)28(29,30)31/h4-12,19-20,23,25-26,32H,13-18H2,1-3H3/t20-,23+,25?,26-/m0/s1.

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

1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one has a molecular weight of 551.68 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-[4-(trifluoromethyl)anilino]pyrrolidin-2-one is sourced from PubChem (CID 69035746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).