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

C25H19ClF3N3O — CID 70297083

IUPAC4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2cncn2Cc2ccc(-c3ccccc3OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H18F3N3O.ClH/c26-25(27,28)32-24-4-2-1-3-23(24)21-11-9-20(10-12-21)16-31-17-30-15-22(31)13-18-5-7-19(14-29)8-6-18;/h1-12,15,17H,13,16H2;1H
InChIKeyYSUZVUCUIITSSP-UHFFFAOYSA-N
MW469.89 g/mol
LogP6.38
Rot. Bonds6

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

4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride (PubChem CID 70297083) has the molecular formula C25H19ClF3N3O and a molecular weight of 469.89 g/mol. Its IUPAC name is 4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride
PubChem CID70297083
Molecular FormulaC25H19ClF3N3O
Molecular Weight469.89 g/mol
Exact Mass469.12
IUPAC Name4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2cncn2Cc2ccc(-c3ccccc3OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H18F3N3O.ClH/c26-25(27,28)32-24-4-2-1-3-23(24)21-11-9-20(10-12-21)16-31-17-30-15-22(31)13-18-5-7-19(14-29)8-6-18;/h1-12,15,17H,13,16H2;1H
InChIKeyYSUZVUCUIITSSP-UHFFFAOYSA-N
XLogP6.38
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.89
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride (CID 70297083) is 4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cc2cncn2Cc2ccc(-c3ccccc3OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is YSUZVUCUIITSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O.ClH/c26-25(27,28)32-24-4-2-1-3-23(24)21-11-9-20(10-12-21)16-31-17-30-15-22(31)13-18-5-7-19(14-29)8-6-18;/h1-12,15,17H,13,16H2;1H.
What are the key properties of 4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride?
4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 469.89 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70297083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).