N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride

C36H41Cl2F3N2O — CID 69253576

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride (PubChem CID 69253576) has the molecular formula C36H41Cl2F3N2O and a molecular weight of 645.64 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride
• PubChem CID: 69253576
• Molecular Formula: C36H41Cl2F3N2O
• Molecular Weight: 645.64 g/mol
• Exact Mass: 644.25
• IUPAC Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride
• SMILES: CC(C)NCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C(C)(c2ccccc2)c2ccccc2)c1.Cl
• InChI: InChI=1S/C36H40ClF3N2O.ClH/c1-27(2)41-22-21-28-13-10-19-32(25-28)43-24-12-23-42(26-29-14-11-20-33(34(29)37)36(38,39)40)35(3,30-15-6-4-7-16-30)31-17-8-5-9-18-31;/h4-11,13-20,25,27,41H,12,21-24,26H2,1-3H3;1H
• InChIKey: MYFFWMOFLDJJPE-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.64
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
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-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride (CID 69253576) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride.

What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride?

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride is CC(C)NCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C(C)(c2ccccc2)c2ccccc2)c1.Cl.

What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride?

The InChIKey is MYFFWMOFLDJJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF3N2O.ClH/c1-27(2)41-22-21-28-13-10-19-32(25-28)43-24-12-23-42(26-29-14-11-20-33(34(29)37)36(38,39)40)35(3,30-15-6-4-7-16-30)31-17-8-5-9-18-31;/h4-11,13-20,25,27,41H,12,21-24,26H2,1-3H3;1H.

What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride?

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride has a molecular weight of 645.64 g/mol, XLogP of 9.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(1,1-diphenylethyl)-3-[3-[2-(propan-2-ylamino)ethyl]phenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 69253576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).