(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide

C39H37Cl2F2N3O4 — CID 129048255

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 129048255) has the molecular formula C39H37Cl2F2N3O4 and a molecular weight of 720.64 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 129048255
• Molecular Formula: C39H37Cl2F2N3O4
• Molecular Weight: 720.64 g/mol
• Exact Mass: 719.21
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)ccc1C(O)C(=O)c1ccccc1
• InChI: InChI=1S/C39H37Cl2F2N3O4/c1-38(2,3)19-31-39(21-44,27-16-14-24(40)18-29(27)42)32(26-11-8-12-28(41)33(26)43)34(46-31)37(49)45-20-22-13-15-25(30(17-22)50-4)36(48)35(47)23-9-6-5-7-10-23/h5-18,31-32,34,36,46,48H,19-20H2,1-4H3,(H,45,49)/t31-,32-,34+,36?,39-/m0/s1
• InChIKey: PBCULJBXQATFJD-AZYWHMEQSA-N
• XLogP: 7.83
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.64
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide (CID 129048255) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)ccc1C(O)C(=O)c1ccccc1.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PBCULJBXQATFJD-AZYWHMEQSA-N. The full InChI is InChI=1S/C39H37Cl2F2N3O4/c1-38(2,3)19-31-39(21-44,27-16-14-24(40)18-29(27)42)32(26-11-8-12-28(41)33(26)43)34(46-31)37(49)45-20-22-13-15-25(30(17-22)50-4)36(48)35(47)23-9-6-5-7-10-23/h5-18,31-32,34,36,46,48H,19-20H2,1-4H3,(H,45,49)/t31-,32-,34+,36?,39-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 720.64 g/mol, XLogP of 7.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129048255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).