N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide

C30H26N4O5 — CID 171681134

About N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide

N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide (PubChem CID 171681134) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide
• PubChem CID: 171681134
• Molecular Formula: C30H26N4O5
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.19
• IUPAC Name: N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(C2CCN(C(=O)c3cc(O)cc([N+](=O)[O-])c3)CC2)cc1)c1cccnc1-c1ccccc1
• InChI: InChI=1S/C30H26N4O5/c35-26-18-23(17-25(19-26)34(38)39)30(37)33-15-12-21(13-16-33)20-8-10-24(11-9-20)32-29(36)27-7-4-14-31-28(27)22-5-2-1-3-6-22/h1-11,14,17-19,21,35H,12-13,15-16H2,(H,32,36)
• InChIKey: ZSLZFVWMVYMDJM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 125.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide?

The IUPAC name of N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide (CID 171681134) is N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide.

What is the SMILES notation for N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide?

The canonical SMILES for N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide is O=C(Nc1ccc(C2CCN(C(=O)c3cc(O)cc([N+](=O)[O-])c3)CC2)cc1)c1cccnc1-c1ccccc1.

What is the InChIKey of N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide?

The InChIKey is ZSLZFVWMVYMDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5/c35-26-18-23(17-25(19-26)34(38)39)30(37)33-15-12-21(13-16-33)20-8-10-24(11-9-20)32-29(36)27-7-4-14-31-28(27)22-5-2-1-3-6-22/h1-11,14,17-19,21,35H,12-13,15-16H2,(H,32,36).

What are the key properties of N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide?

N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(3-hydroxy-5-nitrobenzoyl)piperidin-4-yl]phenyl]-2-phenylpyridine-3-carboxamide is sourced from PubChem (CID 171681134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).