(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide

C27H32Cl2FN3O2 — CID 45137432

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 45137432) has the molecular formula C27H32Cl2FN3O2 and a molecular weight of 520.48 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 45137432
• Molecular Formula: C27H32Cl2FN3O2
• Molecular Weight: 520.48 g/mol
• Exact Mass: 519.19
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC(C)(C)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H32Cl2FN3O2/c1-25(2,3)13-20-27(14-31,16-9-11-17(28)12-10-16)21(18-7-6-8-19(29)22(18)30)23(32-20)24(35)33-26(4,5)15-34/h6-12,20-21,23,32,34H,13,15H2,1-5H3,(H,33,35)/t20-,21-,23+,27-/m0/s1
• InChIKey: IAACUMBKUMPIKW-HKTPZVOJSA-N
• XLogP: 5.34
• TPSA: 85.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide (CID 45137432) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC(C)(C)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1.

What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is IAACUMBKUMPIKW-HKTPZVOJSA-N. The full InChI is InChI=1S/C27H32Cl2FN3O2/c1-25(2,3)13-20-27(14-31,16-9-11-17(28)12-10-16)21(18-7-6-8-19(29)22(18)30)23(32-20)24(35)33-26(4,5)15-34/h6-12,20-21,23,32,34H,13,15H2,1-5H3,(H,33,35)/t20-,21-,23+,27-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 520.48 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45137432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).