N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine

C33H37F4N3O2 — CID 59699221

About N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine

N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine (PubChem CID 59699221) has the molecular formula C33H37F4N3O2 and a molecular weight of 583.67 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine.

Molecular Properties

• Compound Name: N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine
• PubChem CID: 59699221
• Molecular Formula: C33H37F4N3O2
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.28
• IUPAC Name: N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine
• SMILES: CCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(CC(C)C)n2)cc1
• InChI: InChI=1S/C33H37F4N3O2/c1-5-39(6-2)18-7-19-41-26-12-8-24(9-13-26)31-22-40(32(38-31)20-23(3)4)25-10-14-27(15-11-25)42-28-16-17-30(34)29(21-28)33(35,36)37/h8-17,21-23H,5-7,18-20H2,1-4H3
• InChIKey: YIRFTESWMCOETD-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
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,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine?

The IUPAC name of N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine (CID 59699221) is N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine.

What is the SMILES notation for N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine?

The canonical SMILES for N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine is CCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(CC(C)C)n2)cc1.

What is the InChIKey of N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine?

The InChIKey is YIRFTESWMCOETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F4N3O2/c1-5-39(6-2)18-7-19-41-26-12-8-24(9-13-26)31-22-40(32(38-31)20-23(3)4)25-10-14-27(15-11-25)42-28-16-17-30(34)29(21-28)33(35,36)37/h8-17,21-23H,5-7,18-20H2,1-4H3.

What are the key properties of N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine?

N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine has a molecular weight of 583.67 g/mol, XLogP of 8.80, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 59699221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).