(3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide

C32H34Cl2FN3O2 — CID 134534983

About (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide

(3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 134534983) has the molecular formula C32H34Cl2FN3O2 and a molecular weight of 582.55 g/mol. Its IUPAC name is (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide
• PubChem CID: 134534983
• Molecular Formula: C32H34Cl2FN3O2
• Molecular Weight: 582.55 g/mol
• Exact Mass: 581.20
• IUPAC Name: (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide
• SMILES: COc1cc(C)ccc1NC(=O)C1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1ccc(Cl)cc1C
• InChI: InChI=1S/C32H34Cl2FN3O2/c1-18-7-12-25(26(13-18)40-6)37-30(39)29-28(22-10-8-20(33)14-19(22)2)32(17-36,27(38-29)16-31(3,4)5)23-11-9-21(34)15-24(23)35/h7-15,27-29,38H,16H2,1-6H3,(H,37,39)/t27-,28-,29?,32-/m0/s1
• InChIKey: HRAKYISEXZZKCJ-SWPWYGINSA-N
• XLogP: 7.72
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide?

The IUPAC name of (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide (CID 134534983) is (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide is COc1cc(C)ccc1NC(=O)C1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1ccc(Cl)cc1C.

What is the InChIKey of (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide?

The InChIKey is HRAKYISEXZZKCJ-SWPWYGINSA-N. The full InChI is InChI=1S/C32H34Cl2FN3O2/c1-18-7-12-25(26(13-18)40-6)37-30(39)29-28(22-10-8-20(33)14-19(22)2)32(17-36,27(38-29)16-31(3,4)5)23-11-9-21(34)15-24(23)35/h7-15,27-29,38H,16H2,1-6H3,(H,37,39)/t27-,28-,29?,32-/m0/s1.

What are the key properties of (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide?

(3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 582.55 g/mol, XLogP of 7.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(4-chloro-2-methylphenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-methoxy-4-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134534983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).