5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide

C31H36FN3O3 — CID 3526852

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

5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide (PubChem CID 3526852) has the molecular formula C31H36FN3O3 and a molecular weight of 517.65 g/mol. Its IUPAC name is 5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
• PubChem CID: 3526852
• Molecular Formula: C31H36FN3O3
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.27
• IUPAC Name: 5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
• SMILES: CCCCOc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1
• InChI: InChI=1S/C31H36FN3O3/c1-3-4-19-38-27-12-7-24(8-13-27)30(36)34-26-11-14-29(35-17-15-22(2)16-18-35)28(20-26)31(37)33-21-23-5-9-25(32)10-6-23/h5-14,20,22H,3-4,15-19,21H2,1-2H3,(H,33,37)(H,34,36)
• InChIKey: JKNMMXDZUFVNNJ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide?

The IUPAC name of 5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide (CID 3526852) is 5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide.

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

The canonical SMILES for 5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide is CCCCOc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1.

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

The InChIKey is JKNMMXDZUFVNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O3/c1-3-4-19-38-27-12-7-24(8-13-27)30(36)34-26-11-14-29(35-17-15-22(2)16-18-35)28(20-26)31(37)33-21-23-5-9-25(32)10-6-23/h5-14,20,22H,3-4,15-19,21H2,1-2H3,(H,33,37)(H,34,36).

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

5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide has a molecular weight of 517.65 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-butoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide is sourced from PubChem (CID 3526852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).