3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine

C41H47F2N3O2 — CID 59699126

About 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 59699126) has the molecular formula C41H47F2N3O2 and a molecular weight of 651.84 g/mol. Its IUPAC name is 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 59699126
• Molecular Formula: C41H47F2N3O2
• Molecular Weight: 651.84 g/mol
• Exact Mass: 651.36
• IUPAC Name: 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(OCCC(c4ccc(F)cc4)c4ccc(F)cc4)cc3)nc2CC(C)C)cc1
• InChI: InChI=1S/C41H47F2N3O2/c1-5-45(6-2)25-7-26-47-38-22-18-36(19-23-38)46-29-40(44-41(46)28-30(3)4)33-12-20-37(21-13-33)48-27-24-39(31-8-14-34(42)15-9-31)32-10-16-35(43)17-11-32/h8-23,29-30,39H,5-7,24-28H2,1-4H3
• InChIKey: XXHMIRPZHIOLDF-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.84
LogP ≤ 5	9.73
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 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 59699126) is 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(OCCC(c4ccc(F)cc4)c4ccc(F)cc4)cc3)nc2CC(C)C)cc1.

What is the InChIKey of 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

The InChIKey is XXHMIRPZHIOLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N3O2/c1-5-45(6-2)25-7-26-47-38-22-18-36(19-23-38)46-29-40(44-41(46)28-30(3)4)33-12-20-37(21-13-33)48-27-24-39(31-8-14-34(42)15-9-31)32-10-16-35(43)17-11-32/h8-23,29-30,39H,5-7,24-28H2,1-4H3.

What are the key properties of 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?

3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 651.84 g/mol, XLogP of 9.73, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).