3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C28H34Cl2FN3O3 — CID 86640375

About 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 86640375) has the molecular formula C28H34Cl2FN3O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 86640375
• Molecular Formula: C28H34Cl2FN3O3
• Molecular Weight: 550.50 g/mol
• Exact Mass: 549.20
• IUPAC Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C2(C#N)C(CC(C)(C)C)NC(C(=O)NCC[C@H](O)CO)C2c2cccc(Cl)c2F)ccc1Cl
• InChI: InChI=1S/C28H34Cl2FN3O3/c1-16-12-17(8-9-20(16)29)28(15-32)22(13-27(2,3)4)34-25(26(37)33-11-10-18(36)14-35)23(28)19-6-5-7-21(30)24(19)31/h5-9,12,18,22-23,25,34-36H,10-11,13-14H2,1-4H3,(H,33,37)/t18-,22?,23?,25?,28?/m0/s1
• InChIKey: CPJCHLATHALZET-UQVQDKFLSA-N
• XLogP: 4.62
• TPSA: 105.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 86640375) is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is Cc1cc(C2(C#N)C(CC(C)(C)C)NC(C(=O)NCC[C@H](O)CO)C2c2cccc(Cl)c2F)ccc1Cl.

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

The InChIKey is CPJCHLATHALZET-UQVQDKFLSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O3/c1-16-12-17(8-9-20(16)29)28(15-32)22(13-27(2,3)4)34-25(26(37)33-11-10-18(36)14-35)23(28)19-6-5-7-21(30)24(19)31/h5-9,12,18,22-23,25,34-36H,10-11,13-14H2,1-4H3,(H,33,37)/t18-,22?,23?,25?,28?/m0/s1.

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

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 550.50 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 86640375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).