N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride

C34H33Cl2F3N4O — CID 69253223

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride (PubChem CID 69253223) has the molecular formula C34H33Cl2F3N4O and a molecular weight of 641.57 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride
• PubChem CID: 69253223
• Molecular Formula: C34H33Cl2F3N4O
• Molecular Weight: 641.57 g/mol
• Exact Mass: 640.20
• IUPAC Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride
• SMILES: Cl.FC(F)(F)c1cccc(CN(CCCOc2cccc(Cc3ncn[nH]3)c2)CC(c2ccccc2)c2ccccc2)c1Cl
• InChI: InChI=1S/C34H32ClF3N4O.ClH/c35-33-28(15-8-17-31(33)34(36,37)38)22-42(23-30(26-11-3-1-4-12-26)27-13-5-2-6-14-27)18-9-19-43-29-16-7-10-25(20-29)21-32-39-24-40-41-32;/h1-8,10-17,20,24,30H,9,18-19,21-23H2,(H,39,40,41);1H
• InChIKey: AYCBDMANDVSPPL-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.57
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride (CID 69253223) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride.

What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride?

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride is Cl.FC(F)(F)c1cccc(CN(CCCOc2cccc(Cc3ncn[nH]3)c2)CC(c2ccccc2)c2ccccc2)c1Cl.

What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride?

The InChIKey is AYCBDMANDVSPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N4O.ClH/c35-33-28(15-8-17-31(33)34(36,37)38)22-42(23-30(26-11-3-1-4-12-26)27-13-5-2-6-14-27)18-9-19-43-29-16-7-10-25(20-29)21-32-39-24-40-41-32;/h1-8,10-17,20,24,30H,9,18-19,21-23H2,(H,39,40,41);1H.

What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride?

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride has a molecular weight of 641.57 g/mol, XLogP of 8.59, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-(1H-1,2,4-triazol-5-ylmethyl)phenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 69253223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).