3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile

C29H20ClF3N4O — CID 118006475

IUPAC3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(Cc3ccccc3)c(C#N)c2c1
InChIInChI=1S/C29H20ClF3N4O/c1-37-17-35-16-26(37)28(38,19-7-10-21(30)11-8-19)20-9-12-25-22(14-20)24(15-34)23(27(36-25)29(31,32)33)13-18-5-3-2-4-6-18/h2-12,14,16-17,38H,13H2,1H3
InChIKeyWCSOCSAWTFZAIL-UHFFFAOYSA-N
MW532.95 g/mol
LogP6.39
Rot. Bonds5

About 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile

3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile (PubChem CID 118006475) has the molecular formula C29H20ClF3N4O and a molecular weight of 532.95 g/mol. Its IUPAC name is 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile
PubChem CID118006475
Molecular FormulaC29H20ClF3N4O
Molecular Weight532.95 g/mol
Exact Mass532.13
IUPAC Name3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(Cc3ccccc3)c(C#N)c2c1
InChIInChI=1S/C29H20ClF3N4O/c1-37-17-35-16-26(37)28(38,19-7-10-21(30)11-8-19)20-9-12-25-22(14-20)24(15-34)23(27(36-25)29(31,32)33)13-18-5-3-2-4-6-18/h2-12,14,16-17,38H,13H2,1H3
InChIKeyWCSOCSAWTFZAIL-UHFFFAOYSA-N
XLogP6.39
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile?
The IUPAC name of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile (CID 118006475) is 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile.
What is the SMILES notation for 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile?
The canonical SMILES for 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(Cc3ccccc3)c(C#N)c2c1.
What is the InChIKey of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile?
The InChIKey is WCSOCSAWTFZAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N4O/c1-37-17-35-16-26(37)28(38,19-7-10-21(30)11-8-19)20-9-12-25-22(14-20)24(15-34)23(27(36-25)29(31,32)33)13-18-5-3-2-4-6-18/h2-12,14,16-17,38H,13H2,1H3.
What are the key properties of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile?
3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile has a molecular weight of 532.95 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)quinoline-4-carbonitrile is sourced from PubChem (CID 118006475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).