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

C30H28Cl3F3N2O — CID 86598285

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

3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;hydrochloride (PubChem CID 86598285) has the molecular formula C30H28Cl3F3N2O and a molecular weight of 595.92 g/mol. Its IUPAC name is 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;hydrochloride
• PubChem CID: 86598285
• Molecular Formula: C30H28Cl3F3N2O
• Molecular Weight: 595.92 g/mol
• Exact Mass: 594.12
• IUPAC Name: 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;hydrochloride
• SMILES: Cl.FC(F)(F)c1cccc(CN(CCCOc2cccc(Cl)n2)CC(c2ccccc2)c2ccccc2)c1Cl
• InChI: InChI=1S/C30H27Cl2F3N2O.ClH/c31-27-16-8-17-28(36-27)38-19-9-18-37(20-24-14-7-15-26(29(24)32)30(33,34)35)21-25(22-10-3-1-4-11-22)23-12-5-2-6-13-23;/h1-8,10-17,25H,9,18-21H2;1H
• InChIKey: NOSZQPWGVXNKLH-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.92
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;hydrochloride (CID 86598285) is 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;hydrochloride.

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

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

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

The InChIKey is NOSZQPWGVXNKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2F3N2O.ClH/c31-27-16-8-17-28(36-27)38-19-9-18-37(20-24-14-7-15-26(29(24)32)30(33,34)35)21-25(22-10-3-1-4-11-22)23-12-5-2-6-13-23;/h1-8,10-17,25H,9,18-21H2;1H.

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

3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;hydrochloride has a molecular weight of 595.92 g/mol, XLogP of 8.93, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-2-pyridinyl)oxy]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 86598285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).