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

C33H32F2N4O2 — CID 3978698

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

2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 3978698) has the molecular formula C33H32F2N4O2 and a molecular weight of 554.64 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide
• PubChem CID: 3978698
• Molecular Formula: C33H32F2N4O2
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide
• SMILES: O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1)Nc1ccccc1F
• InChI: InChI=1S/C33H32F2N4O2/c34-26-12-10-25(11-13-26)22-36-32(40)28-21-27(37-33(41)38-30-9-5-4-8-29(30)35)14-15-31(28)39-18-16-24(17-19-39)20-23-6-2-1-3-7-23/h1-15,21,24H,16-20,22H2,(H,36,40)(H2,37,38,41)
• InChIKey: KZHHDJBDEWEEAZ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide (CID 3978698) is 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide.

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

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1)Nc1ccccc1F.

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

The InChIKey is KZHHDJBDEWEEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O2/c34-26-12-10-25(11-13-26)22-36-32(40)28-21-27(37-33(41)38-30-9-5-4-8-29(30)35)14-15-31(28)39-18-16-24(17-19-39)20-23-6-2-1-3-7-23/h1-15,21,24H,16-20,22H2,(H,36,40)(H2,37,38,41).

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

2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 554.64 g/mol, XLogP of 7.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 3978698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).