N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C25H19Cl2FN4O3 — CID 130304871

About N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 130304871) has the molecular formula C25H19Cl2FN4O3 and a molecular weight of 513.36 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
• PubChem CID: 130304871
• Molecular Formula: C25H19Cl2FN4O3
• Molecular Weight: 513.36 g/mol
• Exact Mass: 512.08
• IUPAC Name: N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
• SMILES: O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc3nc(-c4ccc(Cl)cc4)[nH]c3c2)C1=O
• InChI: InChI=1S/C25H19Cl2FN4O3/c26-16-3-1-15(2-4-16)22-30-20-6-5-19(12-21(20)31-22)32-8-7-25(35,24(32)34)23(33)29-13-14-9-17(27)11-18(28)10-14/h1-6,9-12,35H,7-8,13H2,(H,29,33)(H,30,31)
• InChIKey: CNOWRVLIGUEJJO-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.36
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 130304871) is N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc3nc(-c4ccc(Cl)cc4)[nH]c3c2)C1=O.

What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?

The InChIKey is CNOWRVLIGUEJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O3/c26-16-3-1-15(2-4-16)22-30-20-6-5-19(12-21(20)31-22)32-8-7-25(35,24(32)34)23(33)29-13-14-9-17(27)11-18(28)10-14/h1-6,9-12,35H,7-8,13H2,(H,29,33)(H,30,31).

What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?

N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 513.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 130304871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).