[(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid

C29H34F3N3O6S — CID 69037982

About [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid

[(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid (PubChem CID 69037982) has the molecular formula C29H34F3N3O6S and a molecular weight of 609.67 g/mol. Its IUPAC name is [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid
• PubChem CID: 69037982
• Molecular Formula: C29H34F3N3O6S
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.21
• IUPAC Name: [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid
• SMILES: CC(C)c1ccc(S(=O)(=O)C[C@@H]2CC(NC(=O)O)CC[C@@H]2N2CCC(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1
• InChI: InChI=1S/C29H34F3N3O6S/c1-17(2)18-6-9-23(10-7-18)42(40,41)16-20-15-22(33-28(38)39)8-11-25(20)35-13-12-24(27(35)37)34-26(36)19-4-3-5-21(14-19)29(30,31)32/h3-7,9-10,14,17,20,22,24-25,33H,8,11-13,15-16H2,1-2H3,(H,34,36)(H,38,39)/t20-,22?,24?,25-/m0/s1
• InChIKey: NIMBSIDYSFVPFV-DQTAWKMDSA-N
• XLogP: 4.44
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid?

The IUPAC name of [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid (CID 69037982) is [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid.

What is the SMILES notation for [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid?

The canonical SMILES for [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid is CC(C)c1ccc(S(=O)(=O)C[C@@H]2CC(NC(=O)O)CC[C@@H]2N2CCC(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1.

What is the InChIKey of [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid?

The InChIKey is NIMBSIDYSFVPFV-DQTAWKMDSA-N. The full InChI is InChI=1S/C29H34F3N3O6S/c1-17(2)18-6-9-23(10-7-18)42(40,41)16-20-15-22(33-28(38)39)8-11-25(20)35-13-12-24(27(35)37)34-26(36)19-4-3-5-21(14-19)29(30,31)32/h3-7,9-10,14,17,20,22,24-25,33H,8,11-13,15-16H2,1-2H3,(H,34,36)(H,38,39)/t20-,22?,24?,25-/m0/s1.

What are the key properties of [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid?

[(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid has a molecular weight of 609.67 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 69037982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).