N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide

C28H28FN3O5 — CID 19689834

About N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide

N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide (PubChem CID 19689834) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide
• PubChem CID: 19689834
• Molecular Formula: C28H28FN3O5
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.20
• IUPAC Name: N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide
• SMILES: COc1ccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C28H28FN3O5/c1-37-26-12-10-24(11-13-26)31(28(34)22-4-8-25(9-5-22)32(35)36)19-18-30-16-14-21(15-17-30)27(33)20-2-6-23(29)7-3-20/h2-13,21H,14-19H2,1H3
• InChIKey: ZHXRGYQTLZPFOU-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
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-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide?

The IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide (CID 19689834) is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide.

What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide?

The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide is COc1ccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide?

The InChIKey is ZHXRGYQTLZPFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-37-26-12-10-24(11-13-26)31(28(34)22-4-8-25(9-5-22)32(35)36)19-18-30-16-14-21(15-17-30)27(33)20-2-6-23(29)7-3-20/h2-13,21H,14-19H2,1H3.

What are the key properties of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide?

N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide has a molecular weight of 505.55 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide is sourced from PubChem (CID 19689834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).