4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile

C25H17ClF3N3 — CID 18779149

IUPAC4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cncn2Cc2ccc(-c3ccccc3C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C25H17ClF3N3/c26-24-12-19(22-3-1-2-4-23(22)25(27,28)29)9-10-20(24)15-32-16-31-14-21(32)11-17-5-7-18(13-30)8-6-17/h1-10,12,14,16H,11,15H2
InChIKeyUQWNLRJWDPUFNC-UHFFFAOYSA-N
MW451.88 g/mol
LogP6.73
Rot. Bonds5

About 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile

4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile (PubChem CID 18779149) has the molecular formula C25H17ClF3N3 and a molecular weight of 451.88 g/mol. Its IUPAC name is 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
PubChem CID18779149
Molecular FormulaC25H17ClF3N3
Molecular Weight451.88 g/mol
Exact Mass451.11
IUPAC Name4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cncn2Cc2ccc(-c3ccccc3C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C25H17ClF3N3/c26-24-12-19(22-3-1-2-4-23(22)25(27,28)29)9-10-20(24)15-32-16-31-14-21(32)11-17-5-7-18(13-30)8-6-17/h1-10,12,14,16H,11,15H2
InChIKeyUQWNLRJWDPUFNC-UHFFFAOYSA-N
XLogP6.73
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile (CID 18779149) is 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile is N#Cc1ccc(Cc2cncn2Cc2ccc(-c3ccccc3C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?
The InChIKey is UQWNLRJWDPUFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3/c26-24-12-19(22-3-1-2-4-23(22)25(27,28)29)9-10-20(24)15-32-16-31-14-21(32)11-17-5-7-18(13-30)8-6-17/h1-10,12,14,16H,11,15H2.
What are the key properties of 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?
4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile has a molecular weight of 451.88 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 18779149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).