(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)-2-methoxyphenyl]pyrrolidine-2-carboxamide

C38H35Cl2F2N3O4 — CID 129135080

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)-2-methoxyphenyl]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)-2-methoxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 129135080) has the molecular formula C38H35Cl2F2N3O4 and a molecular weight of 706.62 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)-2-methoxyphenyl]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)-2-methoxyphenyl]pyrrolidine-2-carboxamide
• PubChem CID: 129135080
• Molecular Formula: C38H35Cl2F2N3O4
• Molecular Weight: 706.62 g/mol
• Exact Mass: 705.20
• 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)-2-methoxyphenyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(C(O)C(=O)c2ccccc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C38H35Cl2F2N3O4/c1-37(2,3)19-30-38(20-43,25-15-14-23(39)18-27(25)41)31(24-11-8-12-26(40)32(24)42)33(45-30)36(48)44-28-16-13-22(17-29(28)49-4)35(47)34(46)21-9-6-5-7-10-21/h5-18,30-31,33,35,45,47H,19H2,1-4H3,(H,44,48)/t30-,31-,33+,35?,38-/m0/s1
• InChIKey: XCSIZZZSYPOKOB-MCOIVKNFSA-N
• XLogP: 8.16
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.62
LogP ≤ 5	8.16
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)-2-methoxyphenyl]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)-2-methoxyphenyl]pyrrolidine-2-carboxamide (CID 129135080) 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)-2-methoxyphenyl]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)-2-methoxyphenyl]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)-2-methoxyphenyl]pyrrolidine-2-carboxamide is COc1cc(C(O)C(=O)c2ccccc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.

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)-2-methoxyphenyl]pyrrolidine-2-carboxamide?

The InChIKey is XCSIZZZSYPOKOB-MCOIVKNFSA-N. The full InChI is InChI=1S/C38H35Cl2F2N3O4/c1-37(2,3)19-30-38(20-43,25-15-14-23(39)18-27(25)41)31(24-11-8-12-26(40)32(24)42)33(45-30)36(48)44-28-16-13-22(17-29(28)49-4)35(47)34(46)21-9-6-5-7-10-21/h5-18,30-31,33,35,45,47H,19H2,1-4H3,(H,44,48)/t30-,31-,33+,35?,38-/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)-2-methoxyphenyl]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)-2-methoxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 706.62 g/mol, XLogP of 8.16, 9 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)-2-methoxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129135080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).