2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide

C39H44FN3O2 — CID 42663016

About 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide

2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide (PubChem CID 42663016) has the molecular formula C39H44FN3O2 and a molecular weight of 605.80 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide
• PubChem CID: 42663016
• Molecular Formula: C39H44FN3O2
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.34
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide
• SMILES: CCCCCCc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1
• InChI: InChI=1S/C39H44FN3O2/c1-2-3-4-6-9-29-12-16-33(17-13-29)38(44)42-35-20-21-37(36(27-35)39(45)41-28-32-14-18-34(40)19-15-32)43-24-22-31(23-25-43)26-30-10-7-5-8-11-30/h5,7-8,10-21,27,31H,2-4,6,9,22-26,28H2,1H3,(H,41,45)(H,42,44)
• InChIKey: BKGXBMBMQINJGI-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide (CID 42663016) is 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide.

What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide?

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide is CCCCCCc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1.

What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide?

The InChIKey is BKGXBMBMQINJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN3O2/c1-2-3-4-6-9-29-12-16-33(17-13-29)38(44)42-35-20-21-37(36(27-35)39(45)41-28-32-14-18-34(40)19-15-32)43-24-22-31(23-25-43)26-30-10-7-5-8-11-30/h5,7-8,10-21,27,31H,2-4,6,9,22-26,28H2,1H3,(H,41,45)(H,42,44).

What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide?

2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide has a molecular weight of 605.80 g/mol, XLogP of 8.59, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide is sourced from PubChem (CID 42663016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).