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

C25H18Cl2F3N3 — CID 18779148

IUPAC4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2cncn2Cc2ccc(-c3ccccc3C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C25H17ClF3N3.ClH/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;1H
InChIKeyOMZCSMCKAZBKHP-UHFFFAOYSA-N
MW488.34 g/mol
LogP7.15
Rot. Bonds5

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

4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride (PubChem CID 18779148) has the molecular formula C25H18Cl2F3N3 and a molecular weight of 488.34 g/mol. Its IUPAC name is 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride
PubChem CID18779148
Molecular FormulaC25H18Cl2F3N3
Molecular Weight488.34 g/mol
Exact Mass487.08
IUPAC Name4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2cncn2Cc2ccc(-c3ccccc3C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C25H17ClF3N3.ClH/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;1H
InChIKeyOMZCSMCKAZBKHP-UHFFFAOYSA-N
XLogP7.15
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.34
LogP ≤ 57.15
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;hydrochloride?
The IUPAC name of 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride (CID 18779148) is 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride is Cl.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;hydrochloride?
The InChIKey is OMZCSMCKAZBKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3.ClH/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;1H.
What are the key properties of 4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride?
4-[[3-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 488.34 g/mol, XLogP of 7.15, 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;hydrochloride is sourced from PubChem (CID 18779148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).