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

C31H35FN4O3 — CID 3504793

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

2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3504793) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 3504793
• Molecular Formula: C31H35FN4O3
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.27
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCC2CCCO2)c1)Nc1ccccc1F
• InChI: InChI=1S/C31H35FN4O3/c32-27-10-4-5-11-28(27)35-31(38)34-24-12-13-29(26(20-24)30(37)33-21-25-9-6-18-39-25)36-16-14-23(15-17-36)19-22-7-2-1-3-8-22/h1-5,7-8,10-13,20,23,25H,6,9,14-19,21H2,(H,33,37)(H2,34,35,38)
• InChIKey: IPVWKGCENMFFDW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 3504793) is 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCC2CCCO2)c1)Nc1ccccc1F.

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

The InChIKey is IPVWKGCENMFFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O3/c32-27-10-4-5-11-28(27)35-31(38)34-24-12-13-29(26(20-24)30(37)33-21-25-9-6-18-39-25)36-16-14-23(15-17-36)19-22-7-2-1-3-8-22/h1-5,7-8,10-13,20,23,25H,6,9,14-19,21H2,(H,33,37)(H2,34,35,38).

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

2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 530.64 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3504793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).