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

IUPAC3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(CCCOC3CCCCC3)n2)cc1
InChIInChI=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
InChIKeyVFYHTUKPTDOPEC-UHFFFAOYSA-N
MW667.79 g/mol
LogP9.88
Rot. Bonds16

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 Name3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID142805566
Molecular FormulaC38H45F4N3O3
Molecular Weight667.79 g/mol
Exact Mass667.34
IUPAC Name3-[4-[2-(3-cyclohexyloxypropyl)-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(CCCOC3CCCCC3)n2)cc1
InChIInChI=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
InChIKeyVFYHTUKPTDOPEC-UHFFFAOYSA-N
XLogP9.88
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).