N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine

C37H41ClF3N3O — CID 69251679

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine (PubChem CID 69251679) has the molecular formula C37H41ClF3N3O and a molecular weight of 636.20 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine.

Molecular Properties

• Compound Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine
• PubChem CID: 69251679
• Molecular Formula: C37H41ClF3N3O
• Molecular Weight: 636.20 g/mol
• Exact Mass: 635.29
• IUPAC Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine
• SMILES: CN1CCN(Cc2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)CC1
• InChI: InChI=1S/C37H41ClF3N3O/c1-42-20-22-43(23-21-42)26-29-11-8-17-33(25-29)45-24-10-19-44(27-32-16-9-18-35(36(32)38)37(39,40)41)28-34(30-12-4-2-5-13-30)31-14-6-3-7-15-31/h2-9,11-18,25,34H,10,19-24,26-28H2,1H3
• InChIKey: IDNFGTXLWWZISS-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.20
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
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-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine (CID 69251679) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine.

What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine?

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine is CN1CCN(Cc2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)c2)CC1.

What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine?

The InChIKey is IDNFGTXLWWZISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClF3N3O/c1-42-20-22-43(23-21-42)26-29-11-8-17-33(25-29)45-24-10-19-44(27-32-16-9-18-35(36(32)38)37(39,40)41)28-34(30-12-4-2-5-13-30)31-14-6-3-7-15-31/h2-9,11-18,25,34H,10,19-24,26-28H2,1H3.

What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine?

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine has a molecular weight of 636.20 g/mol, XLogP of 8.21, 13 rotatable bonds, 0 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-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-1-amine is sourced from PubChem (CID 69251679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).