N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C29H34ClF4N3O4S — CID 69035616

About N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 69035616) has the molecular formula C29H34ClF4N3O4S and a molecular weight of 632.12 g/mol. Its IUPAC name is N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 69035616
• Molecular Formula: C29H34ClF4N3O4S
• Molecular Weight: 632.12 g/mol
• Exact Mass: 631.19
• IUPAC Name: N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CCC(NC(=O)c3cc(F)cc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C29H34ClF4N3O4S/c1-17(2)36(3)23-6-9-26(19(14-23)16-42(40,41)24-7-4-21(30)5-8-24)37-11-10-25(28(37)39)35-27(38)18-12-20(29(32,33)34)15-22(31)13-18/h4-5,7-8,12-13,15,17,19,23,25-26H,6,9-11,14,16H2,1-3H3,(H,35,38)/t19-,23+,25?,26-/m0/s1
• InChIKey: VADNOOSFEMAGQD-FDGWBNLISA-N
• XLogP: 5.18
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.12
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 69035616) is N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(C)N(C)[C@@H]1CC[C@H](N2CCC(NC(=O)c3cc(F)cc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is VADNOOSFEMAGQD-FDGWBNLISA-N. The full InChI is InChI=1S/C29H34ClF4N3O4S/c1-17(2)36(3)23-6-9-26(19(14-23)16-42(40,41)24-7-4-21(30)5-8-24)37-11-10-25(28(37)39)35-27(38)18-12-20(29(32,33)34)15-22(31)13-18/h4-5,7-8,12-13,15,17,19,23,25-26H,6,9-11,14,16H2,1-3H3,(H,35,38)/t19-,23+,25?,26-/m0/s1.

What are the key properties of N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 632.12 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 69035616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).