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

C31H22F3N5O2 — CID 74221266

IUPAC6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C#N)cc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H22F3N5O2/c1-39-18-37-17-28(39)30(40,21-7-5-20(15-35)6-8-21)23-11-12-27-24(14-23)26(16-36)25(29(38-27)41-2)13-19-3-9-22(10-4-19)31(32,33)34/h3-12,14,17-18,40H,13H2,1-2H3
InChIKeyOLPSSDGMICICNG-UHFFFAOYSA-N
MW553.54 g/mol
LogP5.61
Rot. Bonds6

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

6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile (PubChem CID 74221266) has the molecular formula C31H22F3N5O2 and a molecular weight of 553.54 g/mol. Its IUPAC name is 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
PubChem CID74221266
Molecular FormulaC31H22F3N5O2
Molecular Weight553.54 g/mol
Exact Mass553.17
IUPAC Name6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(C#N)cc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H22F3N5O2/c1-39-18-37-17-28(39)30(40,21-7-5-20(15-35)6-8-21)23-11-12-27-24(14-23)26(16-36)25(29(38-27)41-2)13-19-3-9-22(10-4-19)31(32,33)34/h3-12,14,17-18,40H,13H2,1-2H3
InChIKeyOLPSSDGMICICNG-UHFFFAOYSA-N
XLogP5.61
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The IUPAC name of 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile (CID 74221266) is 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The canonical SMILES for 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3ccc(C#N)cc3)c3cncn3C)cc2c(C#N)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
The InChIKey is OLPSSDGMICICNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N5O2/c1-39-18-37-17-28(39)30(40,21-7-5-20(15-35)6-8-21)23-11-12-27-24(14-23)26(16-36)25(29(38-27)41-2)13-19-3-9-22(10-4-19)31(32,33)34/h3-12,14,17-18,40H,13H2,1-2H3.
What are the key properties of 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile?
6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile has a molecular weight of 553.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile is sourced from PubChem (CID 74221266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).