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

C28H18ClF3N4O — CID 118005643

IUPAC6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(C#N)c2c1
InChIInChI=1S/C28H18ClF3N4O/c1-36-16-34-15-24(36)27(37,18-7-10-20(29)11-8-18)19-9-12-23-21(13-19)22(14-33)25(17-5-3-2-4-6-17)26(35-23)28(30,31)32/h2-13,15-16,37H,1H3
InChIKeyFESKOEOXKHJOFM-UHFFFAOYSA-N
MW518.93 g/mol
LogP6.46
Rot. Bonds4

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

6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile (PubChem CID 118005643) has the molecular formula C28H18ClF3N4O and a molecular weight of 518.93 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile
PubChem CID118005643
Molecular FormulaC28H18ClF3N4O
Molecular Weight518.93 g/mol
Exact Mass518.11
IUPAC Name6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(C#N)c2c1
InChIInChI=1S/C28H18ClF3N4O/c1-36-16-34-15-24(36)27(37,18-7-10-20(29)11-8-18)19-9-12-23-21(13-19)22(14-33)25(17-5-3-2-4-6-17)26(35-23)28(30,31)32/h2-13,15-16,37H,1H3
InChIKeyFESKOEOXKHJOFM-UHFFFAOYSA-N
XLogP6.46
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.93
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile (CID 118005643) is 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(C#N)c2c1.
What is the InChIKey of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile?
The InChIKey is FESKOEOXKHJOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N4O/c1-36-16-34-15-24(36)27(37,18-7-10-20(29)11-8-18)19-9-12-23-21(13-19)22(14-33)25(17-5-3-2-4-6-17)26(35-23)28(30,31)32/h2-13,15-16,37H,1H3.
What are the key properties of 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile?
6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile has a molecular weight of 518.93 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-3-phenyl-2-(trifluoromethyl)quinoline-4-carbonitrile is sourced from PubChem (CID 118005643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).