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

C29H22ClFN4O — CID 118013551

IUPAC3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(CF)c(Cc3ccccc3)c(C#N)c2c1
InChIInChI=1S/C29H22ClFN4O/c1-35-18-33-17-28(35)29(36,20-7-10-22(30)11-8-20)21-9-12-26-24(14-21)25(16-32)23(27(15-31)34-26)13-19-5-3-2-4-6-19/h2-12,14,17-18,36H,13,15H2,1H3
InChIKeyVOBPXFQJWAWJKT-UHFFFAOYSA-N
MW496.97 g/mol
LogP5.84
Rot. Bonds6

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

3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile (PubChem CID 118013551) has the molecular formula C29H22ClFN4O and a molecular weight of 496.97 g/mol. Its IUPAC name is 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile
PubChem CID118013551
Molecular FormulaC29H22ClFN4O
Molecular Weight496.97 g/mol
Exact Mass496.15
IUPAC Name3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(CF)c(Cc3ccccc3)c(C#N)c2c1
InChIInChI=1S/C29H22ClFN4O/c1-35-18-33-17-28(35)29(36,20-7-10-22(30)11-8-20)21-9-12-26-24(14-21)25(16-32)23(27(15-31)34-26)13-19-5-3-2-4-6-19/h2-12,14,17-18,36H,13,15H2,1H3
InChIKeyVOBPXFQJWAWJKT-UHFFFAOYSA-N
XLogP5.84
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.84
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-(fluoromethyl)quinoline-4-carbonitrile?
The IUPAC name of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile (CID 118013551) is 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile.
What is the SMILES notation for 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile?
The canonical SMILES for 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(CF)c(Cc3ccccc3)c(C#N)c2c1.
What is the InChIKey of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile?
The InChIKey is VOBPXFQJWAWJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN4O/c1-35-18-33-17-28(35)29(36,20-7-10-22(30)11-8-20)21-9-12-26-24(14-21)25(16-32)23(27(15-31)34-26)13-19-5-3-2-4-6-19/h2-12,14,17-18,36H,13,15H2,1H3.
What are the key properties of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile?
3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(fluoromethyl)quinoline-4-carbonitrile has a molecular weight of 496.97 g/mol, XLogP of 5.84, 6 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-(fluoromethyl)quinoline-4-carbonitrile is sourced from PubChem (CID 118013551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).