4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride

C26H21Cl2F3N4O — CID 70132143

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
SMILESCc1ccccc1-c1cc(C(OCc2ncc(C(F)(F)F)cc2Cl)c2cncn2C)ccc1C#N.Cl
InChIInChI=1S/C26H20ClF3N4O.ClH/c1-16-5-3-4-6-20(16)21-9-17(7-8-18(21)11-31)25(24-13-32-15-34(24)2)35-14-23-22(27)10-19(12-33-23)26(28,29)30;/h3-10,12-13,15,25H,14H2,1-2H3;1H
InChIKeyNFEQUMBCQHFQGO-UHFFFAOYSA-N
MW533.38 g/mol
LogP7.06
Rot. Bonds6

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (PubChem CID 70132143) has the molecular formula C26H21Cl2F3N4O and a molecular weight of 533.38 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
PubChem CID70132143
Molecular FormulaC26H21Cl2F3N4O
Molecular Weight533.38 g/mol
Exact Mass532.10
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
SMILESCc1ccccc1-c1cc(C(OCc2ncc(C(F)(F)F)cc2Cl)c2cncn2C)ccc1C#N.Cl
InChIInChI=1S/C26H20ClF3N4O.ClH/c1-16-5-3-4-6-20(16)21-9-17(7-8-18(21)11-31)25(24-13-32-15-34(24)2)35-14-23-22(27)10-19(12-33-23)26(28,29)30;/h3-10,12-13,15,25H,14H2,1-2H3;1H
InChIKeyNFEQUMBCQHFQGO-UHFFFAOYSA-N
XLogP7.06
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.38
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (CID 70132143) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is Cc1ccccc1-c1cc(C(OCc2ncc(C(F)(F)F)cc2Cl)c2cncn2C)ccc1C#N.Cl.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The InChIKey is NFEQUMBCQHFQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O.ClH/c1-16-5-3-4-6-20(16)21-9-17(7-8-18(21)11-31)25(24-13-32-15-34(24)2)35-14-23-22(27)10-19(12-33-23)26(28,29)30;/h3-10,12-13,15,25H,14H2,1-2H3;1H.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride has a molecular weight of 533.38 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is sourced from PubChem (CID 70132143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).