6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile

C30H21F6N5O3 — CID 118005573

IUPAC6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile
SMILESCOc1nc2c(C)cc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C#N)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H21F6N5O3/c1-16-10-19(28(42,24-14-38-15-41(24)2)18-6-9-23(39-13-18)29(31,32)33)11-21-22(12-37)25(27(43-3)40-26(16)21)17-4-7-20(8-5-17)44-30(34,35)36/h4-11,13-15,42H,1-3H3
InChIKeyKFKMHLZSSNSCJN-UHFFFAOYSA-N
MW613.52 g/mol
LogP6.42
Rot. Bonds6

About 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile

6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile (PubChem CID 118005573) has the molecular formula C30H21F6N5O3 and a molecular weight of 613.52 g/mol. Its IUPAC name is 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile
PubChem CID118005573
Molecular FormulaC30H21F6N5O3
Molecular Weight613.52 g/mol
Exact Mass613.15
IUPAC Name6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile
SMILESCOc1nc2c(C)cc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C#N)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H21F6N5O3/c1-16-10-19(28(42,24-14-38-15-41(24)2)18-6-9-23(39-13-18)29(31,32)33)11-21-22(12-37)25(27(43-3)40-26(16)21)17-4-7-20(8-5-17)44-30(34,35)36/h4-11,13-15,42H,1-3H3
InChIKeyKFKMHLZSSNSCJN-UHFFFAOYSA-N
XLogP6.42
TPSA106.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.52
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile?
The IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile (CID 118005573) is 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile?
The canonical SMILES for 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile is COc1nc2c(C)cc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C#N)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile?
The InChIKey is KFKMHLZSSNSCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F6N5O3/c1-16-10-19(28(42,24-14-38-15-41(24)2)18-6-9-23(39-13-18)29(31,32)33)11-21-22(12-37)25(27(43-3)40-26(16)21)17-4-7-20(8-5-17)44-30(34,35)36/h4-11,13-15,42H,1-3H3.
What are the key properties of 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile?
6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile has a molecular weight of 613.52 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxy-8-methyl-3-[4-(trifluoromethoxy)phenyl]quinoline-4-carbonitrile is sourced from PubChem (CID 118005573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).