N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride

C34H35Cl2F3N2O2 — CID 69253764

About N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride

N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride (PubChem CID 69253764) has the molecular formula C34H35Cl2F3N2O2 and a molecular weight of 631.57 g/mol. Its IUPAC name is N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride
• PubChem CID: 69253764
• Molecular Formula: C34H35Cl2F3N2O2
• Molecular Weight: 631.57 g/mol
• Exact Mass: 630.20
• IUPAC Name: N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride
• SMILES: CC(=O)N(C)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.Cl
• InChI: InChI=1S/C34H34ClF3N2O2.ClH/c1-25(41)39(2)29-17-10-18-30(22-29)42-21-11-20-40(23-28-16-9-19-32(33(28)35)34(36,37)38)24-31(26-12-5-3-6-13-26)27-14-7-4-8-15-27;/h3-10,12-19,22,31H,11,20-21,23-24H2,1-2H3;1H
• InChIKey: KHRVBOQUCSFCMT-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.57
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride?

The IUPAC name of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride (CID 69253764) is N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride.

What is the SMILES notation for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride?

The canonical SMILES for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride is CC(=O)N(C)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.Cl.

What is the InChIKey of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride?

The InChIKey is KHRVBOQUCSFCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF3N2O2.ClH/c1-25(41)39(2)29-17-10-18-30(22-29)42-21-11-20-40(23-28-16-9-19-32(33(28)35)34(36,37)38)24-31(26-12-5-3-6-13-26)27-14-7-4-8-15-27;/h3-10,12-19,22,31H,11,20-21,23-24H2,1-2H3;1H.

What are the key properties of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride?

N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride has a molecular weight of 631.57 g/mol, XLogP of 8.87, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 69253764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).