(4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-methylpropanoyl)phenyl]pyrrolidine-2-carboxamide

C34H35Cl2F2N3O3 — CID 163269380

About (4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-methylpropanoyl)phenyl]pyrrolidine-2-carboxamide

(4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-methylpropanoyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 163269380) has the molecular formula C34H35Cl2F2N3O3 and a molecular weight of 642.57 g/mol. Its IUPAC name is (4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-methylpropanoyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-methylpropanoyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 163269380
• Molecular Formula: C34H35Cl2F2N3O3
• Molecular Weight: 642.57 g/mol
• Exact Mass: 641.20
• IUPAC Name: (4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-methylpropanoyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(C(=O)C(C)C)ccc1NC(=O)C1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C34H35Cl2F2N3O3/c1-18(2)31(42)19-10-13-25(26(14-19)44-6)40-32(43)30-28(21-8-7-9-23(36)29(21)38)34(17-39,27(41-30)16-33(3,4)5)22-12-11-20(35)15-24(22)37/h7-15,18,27-28,30,41H,16H2,1-6H3,(H,40,43)/t27-,28?,30?,34-/m0/s1
• InChIKey: MDHFEOMMLRMDIW-GGYIFEOZSA-N
• XLogP: 8.08
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.57
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-methylpropanoyl)phenyl]pyrrolidine-2-carboxamide (CID 163269380) is (4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-methylpropanoyl)phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-methylpropanoyl)phenyl]pyrrolidine-2-carboxamide is COc1cc(C(=O)C(C)C)ccc1NC(=O)C1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F.

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

The InChIKey is MDHFEOMMLRMDIW-GGYIFEOZSA-N. The full InChI is InChI=1S/C34H35Cl2F2N3O3/c1-18(2)31(42)19-10-13-25(26(14-19)44-6)40-32(43)30-28(21-8-7-9-23(36)29(21)38)34(17-39,27(41-30)16-33(3,4)5)22-12-11-20(35)15-24(22)37/h7-15,18,27-28,30,41H,16H2,1-6H3,(H,40,43)/t27-,28?,30?,34-/m0/s1.

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

(4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-methylpropanoyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 642.57 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[2-methoxy-4-(2-methylpropanoyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163269380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).