N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride

C34H37Cl2F3N4O — CID 69253044

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride (PubChem CID 69253044) has the molecular formula C34H37Cl2F3N4O and a molecular weight of 645.60 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride
• PubChem CID: 69253044
• Molecular Formula: C34H37Cl2F3N4O
• Molecular Weight: 645.60 g/mol
• Exact Mass: 644.23
• IUPAC Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride
• SMILES: Cl.FC(F)(F)c1cccc(CN(CCCOc2cccc(N3CCNCC3)n2)CC(c2ccccc2)c2ccccc2)c1Cl
• InChI: InChI=1S/C34H36ClF3N4O.ClH/c35-33-28(14-7-15-30(33)34(36,37)38)24-41(25-29(26-10-3-1-4-11-26)27-12-5-2-6-13-27)20-9-23-43-32-17-8-16-31(40-32)42-21-18-39-19-22-42;/h1-8,10-17,29,39H,9,18-25H2;1H
• InChIKey: QFIJUBFFRKTGJC-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 40.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.60
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride (CID 69253044) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride.

What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride?

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride is Cl.FC(F)(F)c1cccc(CN(CCCOc2cccc(N3CCNCC3)n2)CC(c2ccccc2)c2ccccc2)c1Cl.

What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride?

The InChIKey is QFIJUBFFRKTGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF3N4O.ClH/c35-33-28(14-7-15-30(33)34(36,37)38)24-41(25-29(26-10-3-1-4-11-26)27-12-5-2-6-13-27)20-9-23-43-32-17-8-16-31(40-32)42-21-18-39-19-22-42;/h1-8,10-17,29,39H,9,18-25H2;1H.

What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride?

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride has a molecular weight of 645.60 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(6-piperazin-1-yl-2-pyridinyl)oxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 69253044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).