4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride

C27H23ClF3N3O2 — CID 70132935

IUPAC4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
SMILESCc1ccccc1-c1cc(C(OCc2ccc(OC(F)(F)F)cc2)c2cncn2C)ccc1C#N.Cl
InChIInChI=1S/C27H22F3N3O2.ClH/c1-18-5-3-4-6-23(18)24-13-20(9-10-21(24)14-31)26(25-15-32-17-33(25)2)34-16-19-7-11-22(12-8-19)35-27(28,29)30;/h3-13,15,17,26H,16H2,1-2H3;1H
InChIKeyIDXPKXURHWCDGI-UHFFFAOYSA-N
MW513.95 g/mol
LogP6.89
Rot. Bonds7

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

4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (PubChem CID 70132935) has the molecular formula C27H23ClF3N3O2 and a molecular weight of 513.95 g/mol. Its IUPAC name is 4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
PubChem CID70132935
Molecular FormulaC27H23ClF3N3O2
Molecular Weight513.95 g/mol
Exact Mass513.14
IUPAC Name4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
SMILESCc1ccccc1-c1cc(C(OCc2ccc(OC(F)(F)F)cc2)c2cncn2C)ccc1C#N.Cl
InChIInChI=1S/C27H22F3N3O2.ClH/c1-18-5-3-4-6-23(18)24-13-20(9-10-21(24)14-31)26(25-15-32-17-33(25)2)34-16-19-7-11-22(12-8-19)35-27(28,29)30;/h3-13,15,17,26H,16H2,1-2H3;1H
InChIKeyIDXPKXURHWCDGI-UHFFFAOYSA-N
XLogP6.89
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The IUPAC name of 4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (CID 70132935) is 4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is Cc1ccccc1-c1cc(C(OCc2ccc(OC(F)(F)F)cc2)c2cncn2C)ccc1C#N.Cl.
What is the InChIKey of 4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The InChIKey is IDXPKXURHWCDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2.ClH/c1-18-5-3-4-6-23(18)24-13-20(9-10-21(24)14-31)26(25-15-32-17-33(25)2)34-16-19-7-11-22(12-8-19)35-27(28,29)30;/h3-13,15,17,26H,16H2,1-2H3;1H.
What are the key properties of 4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride has a molecular weight of 513.95 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-4-yl)-[[4-(trifluoromethoxy)phenyl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is sourced from PubChem (CID 70132935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).