2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide

C33H39FN4O3 — CID 3890026

About 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 3890026) has the molecular formula C33H39FN4O3 and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 3890026
• Molecular Formula: C33H39FN4O3
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.30
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCCCN2CCOCC2)c1)c1ccc(F)cc1
• InChI: InChI=1S/C33H39FN4O3/c34-28-9-7-27(8-10-28)32(39)36-29-11-12-31(38-17-13-26(14-18-38)23-25-5-2-1-3-6-25)30(24-29)33(40)35-15-4-16-37-19-21-41-22-20-37/h1-3,5-12,24,26H,4,13-23H2,(H,35,40)(H,36,39)
• InChIKey: AMAQEAOJAGVOLM-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide (CID 3890026) is 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCCCN2CCOCC2)c1)c1ccc(F)cc1.

What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is AMAQEAOJAGVOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O3/c34-28-9-7-27(8-10-28)32(39)36-29-11-12-31(38-17-13-26(14-18-38)23-25-5-2-1-3-6-25)30(24-29)33(40)35-15-4-16-37-19-21-41-22-20-37/h1-3,5-12,24,26H,4,13-23H2,(H,35,40)(H,36,39).

What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide?

2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 558.70 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(4-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 3890026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).