3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

C38H45F4N3O3 — CID 142805566

About 3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 142805566) has the molecular formula C38H45F4N3O3 and a molecular weight of 667.79 g/mol. Its IUPAC name is 3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• PubChem CID: 142805566
• Molecular Formula: C38H45F4N3O3
• Molecular Weight: 667.79 g/mol
• Exact Mass: 667.34
• IUPAC Name: 3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
• SMILES: CCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(CCCOC3CCCCC3)n2)cc1
• InChI: InChI=1S/C38H45F4N3O3/c1-3-44(4-2)23-9-25-47-31-17-13-28(14-18-31)36-27-45(37(43-36)12-8-24-46-30-10-6-5-7-11-30)29-15-19-32(20-16-29)48-33-21-22-35(39)34(26-33)38(40,41)42/h13-22,26-27,30H,3-12,23-25H2,1-2H3
• InChIKey: VFYHTUKPTDOPEC-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 142805566) is 3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

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

The canonical SMILES for 3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(CCCOC3CCCCC3)n2)cc1.

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

The InChIKey is VFYHTUKPTDOPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F4N3O3/c1-3-44(4-2)23-9-25-47-31-17-13-28(14-18-31)36-27-45(37(43-36)12-8-24-46-30-10-6-5-7-11-30)29-15-19-32(20-16-29)48-33-21-22-35(39)34(26-33)38(40,41)42/h13-22,26-27,30H,3-12,23-25H2,1-2H3.

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

3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 667.79 g/mol, XLogP of 9.88, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 142805566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).