(3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C30H31Cl2F3N2O6S — CID 160635221

About (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide

(3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 160635221) has the molecular formula C30H31Cl2F3N2O6S and a molecular weight of 675.55 g/mol. Its IUPAC name is (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

• Compound Name: (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• PubChem CID: 160635221
• Molecular Formula: C30H31Cl2F3N2O6S
• Molecular Weight: 675.55 g/mol
• Exact Mass: 674.12
• IUPAC Name: (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C30H31Cl2F3N2O6S/c1-2-5-18(26(39)27(40)36-17-30(33,34)35)14-24(38)23-15-21(44(42,43)25-7-4-3-6-22(25)32)16-37(23)28(41)29(12-13-29)19-8-10-20(31)11-9-19/h3-4,6-11,18,21,23H,2,5,12-17H2,1H3,(H,36,40)/t18-,21-,23+/m1/s1
• InChIKey: RILJCENRZBAHQC-AAIMPIBUSA-N
• XLogP: 5.09
• TPSA: 117.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The IUPAC name of (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 160635221) is (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

What is the SMILES notation for (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The canonical SMILES for (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide is CCC[C@H](CC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCC(F)(F)F.

What is the InChIKey of (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

The InChIKey is RILJCENRZBAHQC-AAIMPIBUSA-N. The full InChI is InChI=1S/C30H31Cl2F3N2O6S/c1-2-5-18(26(39)27(40)36-17-30(33,34)35)14-24(38)23-15-21(44(42,43)25-7-4-3-6-22(25)32)16-37(23)28(41)29(12-13-29)19-8-10-20(31)11-9-19/h3-4,6-11,18,21,23H,2,5,12-17H2,1H3,(H,36,40)/t18-,21-,23+/m1/s1.

What are the key properties of (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide?

(3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 675.55 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 160635221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).