4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide

C27H30IN7O3 — CID 155466220

About 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide

4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide (PubChem CID 155466220) has the molecular formula C27H30IN7O3 and a molecular weight of 627.49 g/mol. Its IUPAC name is 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide
• PubChem CID: 155466220
• Molecular Formula: C27H30IN7O3
• Molecular Weight: 627.49 g/mol
• Exact Mass: 627.15
• IUPAC Name: 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide
• SMILES: CCN(CC)C(=O)c1cnn(-c2cccc3c2[nH]c(=O)n3C2CCN(C(=O)Nc3ccc(I)cc3)CC2)c1
• InChI: InChI=1S/C27H30IN7O3/c1-3-32(4-2)25(36)18-16-29-34(17-18)22-6-5-7-23-24(22)31-27(38)35(23)21-12-14-33(15-13-21)26(37)30-20-10-8-19(28)9-11-20/h5-11,16-17,21H,3-4,12-15H2,1-2H3,(H,30,37)(H,31,38)
• InChIKey: AQEPMABWTDEYDS-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 108.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.49
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide (CID 155466220) is 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide is CCN(CC)C(=O)c1cnn(-c2cccc3c2[nH]c(=O)n3C2CCN(C(=O)Nc3ccc(I)cc3)CC2)c1.

What is the InChIKey of 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide?

The InChIKey is AQEPMABWTDEYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30IN7O3/c1-3-32(4-2)25(36)18-16-29-34(17-18)22-6-5-7-23-24(22)31-27(38)35(23)21-12-14-33(15-13-21)26(37)30-20-10-8-19(28)9-11-20/h5-11,16-17,21H,3-4,12-15H2,1-2H3,(H,30,37)(H,31,38).

What are the key properties of 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide?

4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide has a molecular weight of 627.49 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(diethylcarbamoyl)pyrazol-1-yl]-2-oxo-3H-benzimidazol-1-yl]-N-(4-iodophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 155466220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).