4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile

C27H19F3N4O2 — CID 10390776

IUPAC4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H19F3N4O2/c28-27(29,30)36-25-9-7-22(8-10-25)26-11-21(13-32)5-6-23(26)16-35-17-24-14-33-18-34(24)15-20-3-1-19(12-31)2-4-20/h1-11,14,18H,15-17H2
InChIKeyKUCIXFHIZYSMOM-UHFFFAOYSA-N
MW488.47 g/mol
LogP5.96
Rot. Bonds8

About 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile

4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 10390776) has the molecular formula C27H19F3N4O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID10390776
Molecular FormulaC27H19F3N4O2
Molecular Weight488.47 g/mol
Exact Mass488.15
IUPAC Name4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H19F3N4O2/c28-27(29,30)36-25-9-7-22(8-10-25)26-11-21(13-32)5-6-23(26)16-35-17-24-14-33-18-34(24)15-20-3-1-19(12-31)2-4-20/h1-11,14,18H,15-17H2
InChIKeyKUCIXFHIZYSMOM-UHFFFAOYSA-N
XLogP5.96
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile 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 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile (CID 10390776) is 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile is N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is KUCIXFHIZYSMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O2/c28-27(29,30)36-25-9-7-22(8-10-25)26-11-21(13-32)5-6-23(26)16-35-17-24-14-33-18-34(24)15-20-3-1-19(12-31)2-4-20/h1-11,14,18H,15-17H2.
What are the key properties of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile?
4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 488.47 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]-3-[4-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 10390776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).