3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile

C30H23ClF2N4O — CID 118012449

IUPAC3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(C)(F)F)c(Cc3ccccc3)c(C#N)c2c1
InChIInChI=1S/C30H23ClF2N4O/c1-29(32,33)28-24(14-19-6-4-3-5-7-19)25(16-34)23-15-21(10-13-26(23)36-28)30(38,27-17-35-18-37(27)2)20-8-11-22(31)12-9-20/h3-13,15,17-18,38H,14H2,1-2H3
InChIKeyWNQYOEVFMGKELD-UHFFFAOYSA-N
MW528.99 g/mol
LogP6.48
Rot. Bonds6

About 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile

3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile (PubChem CID 118012449) has the molecular formula C30H23ClF2N4O and a molecular weight of 528.99 g/mol. Its IUPAC name is 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile
PubChem CID118012449
Molecular FormulaC30H23ClF2N4O
Molecular Weight528.99 g/mol
Exact Mass528.15
IUPAC Name3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(C)(F)F)c(Cc3ccccc3)c(C#N)c2c1
InChIInChI=1S/C30H23ClF2N4O/c1-29(32,33)28-24(14-19-6-4-3-5-7-19)25(16-34)23-15-21(10-13-26(23)36-28)30(38,27-17-35-18-37(27)2)20-8-11-22(31)12-9-20/h3-13,15,17-18,38H,14H2,1-2H3
InChIKeyWNQYOEVFMGKELD-UHFFFAOYSA-N
XLogP6.48
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.99
LogP ≤ 56.48
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-(1,1-difluoroethyl)quinoline-4-carbonitrile?
The IUPAC name of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile (CID 118012449) is 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile.
What is the SMILES notation for 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile?
The canonical SMILES for 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C(C)(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-(1,1-difluoroethyl)quinoline-4-carbonitrile?
The InChIKey is WNQYOEVFMGKELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N4O/c1-29(32,33)28-24(14-19-6-4-3-5-7-19)25(16-34)23-15-21(10-13-26(23)36-28)30(38,27-17-35-18-37(27)2)20-8-11-22(31)12-9-20/h3-13,15,17-18,38H,14H2,1-2H3.
What are the key properties of 3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile?
3-benzyl-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(1,1-difluoroethyl)quinoline-4-carbonitrile has a molecular weight of 528.99 g/mol, XLogP of 6.48, 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-(1,1-difluoroethyl)quinoline-4-carbonitrile is sourced from PubChem (CID 118012449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).