2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide

C28H28ClN3O5 — CID 171681760

About 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide

2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide (PubChem CID 171681760) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide
• PubChem CID: 171681760
• Molecular Formula: C28H28ClN3O5
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.17
• IUPAC Name: 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide
• SMILES: COc1cc(C(=O)N2CCC(c3ccc(NC(=O)C(C)c4ccc(Cl)cc4)cc3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H28ClN3O5/c1-18(19-3-8-23(29)9-4-19)27(33)30-24-10-5-20(6-11-24)21-13-15-31(16-14-21)28(34)22-7-12-25(32(35)36)26(17-22)37-2/h3-12,17-18,21H,13-16H2,1-2H3,(H,30,33)
• InChIKey: PSXCHYGYZIOXMH-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide (CID 171681760) is 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide is COc1cc(C(=O)N2CCC(c3ccc(NC(=O)C(C)c4ccc(Cl)cc4)cc3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide?

The InChIKey is PSXCHYGYZIOXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-18(19-3-8-23(29)9-4-19)27(33)30-24-10-5-20(6-11-24)21-13-15-31(16-14-21)28(34)22-7-12-25(32(35)36)26(17-22)37-2/h3-12,17-18,21H,13-16H2,1-2H3,(H,30,33).

What are the key properties of 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide?

2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide has a molecular weight of 522.00 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[4-[1-(3-methoxy-4-nitrobenzoyl)piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 171681760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).