2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C31H35F3N4O2 — CID 42751508

About 2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 42751508) has the molecular formula C31H35F3N4O2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• PubChem CID: 42751508
• Molecular Formula: C31H35F3N4O2
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.27
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• SMILES: CC(C)CNC(=O)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C31H35F3N4O2/c1-21(2)20-35-29(39)27-19-26(37-30(40)36-25-10-6-9-24(18-25)31(32,33)34)11-12-28(27)38-15-13-23(14-16-38)17-22-7-4-3-5-8-22/h3-12,18-19,21,23H,13-17,20H2,1-2H3,(H,35,39)(H2,36,37,40)
• InChIKey: GLTOCOGBXLMGQT-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	7.19
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)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 42751508) is 2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is CC(C)CNC(=O)c1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?

The InChIKey is GLTOCOGBXLMGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O2/c1-21(2)20-35-29(39)27-19-26(37-30(40)36-25-10-6-9-24(18-25)31(32,33)34)11-12-28(27)38-15-13-23(14-16-38)17-22-7-4-3-5-8-22/h3-12,18-19,21,23H,13-17,20H2,1-2H3,(H,35,39)(H2,36,37,40).

What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?

2-(4-benzylpiperidin-1-yl)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 552.64 g/mol, XLogP of 7.19, 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)-N-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 42751508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).