N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine

C38H40ClF3N4O — CID 69251361

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine (PubChem CID 69251361) has the molecular formula C38H40ClF3N4O and a molecular weight of 661.21 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine.

Molecular Properties

• Compound Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine
• PubChem CID: 69251361
• Molecular Formula: C38H40ClF3N4O
• Molecular Weight: 661.21 g/mol
• Exact Mass: 660.28
• IUPAC Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine
• SMILES: CC(NCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)c1ncc[nH]1
• InChI: InChI=1S/C38H40ClF3N4O/c1-28(37-44-21-22-45-37)43-20-19-29-11-8-17-33(25-29)47-24-10-23-46(26-32-16-9-18-35(36(32)39)38(40,41)42)27-34(30-12-4-2-5-13-30)31-14-6-3-7-15-31/h2-9,11-18,21-22,25,28,34,43H,10,19-20,23-24,26-27H2,1H3,(H,44,45)
• InChIKey: UPXXVUXWYLRFOP-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 53.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.21
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
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-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine (CID 69251361) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine.

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

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine is CC(NCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)c1ncc[nH]1.

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

The InChIKey is UPXXVUXWYLRFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClF3N4O/c1-28(37-44-21-22-45-37)43-20-19-29-11-8-17-33(25-29)47-24-10-23-46(26-32-16-9-18-35(36(32)39)38(40,41)42)27-34(30-12-4-2-5-13-30)31-14-6-3-7-15-31/h2-9,11-18,21-22,25,28,34,43H,10,19-20,23-24,26-27H2,1H3,(H,44,45).

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

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[3-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine has a molecular weight of 661.21 g/mol, XLogP of 9.08, 16 rotatable bonds, 2 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-[2-[1-(1H-imidazol-2-yl)ethylamino]ethyl]phenoxy]propan-1-amine is sourced from PubChem (CID 69251361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).