6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile

C20H18F3N3O3 — CID 135669196

IUPAC6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n(CC2CCCO2)c(=O)c1C#N
InChIInChI=1S/C20H18F3N3O3/c1-12-16(9-24)18(27)26(11-15-6-3-7-29-15)19(28)17(12)10-25-14-5-2-4-13(8-14)20(21,22)23/h2,4-5,8,10,15,28H,3,6-7,11H2,1H3/b25-10+
InChIKeyXGVLPIMKERHFOU-KIBLKLHPSA-N
MW405.38 g/mol
LogP3.68
Rot. Bonds4

About 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile

6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 135669196) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
PubChem CID135669196
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n(CC2CCCO2)c(=O)c1C#N
InChIInChI=1S/C20H18F3N3O3/c1-12-16(9-24)18(27)26(11-15-6-3-7-29-15)19(28)17(12)10-25-14-5-2-4-13(8-14)20(21,22)23/h2,4-5,8,10,15,28H,3,6-7,11H2,1H3/b25-10+
InChIKeyXGVLPIMKERHFOU-KIBLKLHPSA-N
XLogP3.68
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135669195
6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 136752482
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135669049
5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135668881
ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate
CID 135649358
6-hydroxy-5-[(3-hydroxyphenyl)iminomethyl]-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135649427
2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135835116
6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135653160
1-cyclopentyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668565
5-[(4-tert-butylphenyl)iminomethyl]-1-ethyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135653541
5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135649405
6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 135668354

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 135669196) is 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is Cc1c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n(CC2CCCO2)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The InChIKey is XGVLPIMKERHFOU-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-12-16(9-24)18(27)26(11-15-6-3-7-29-15)19(28)17(12)10-25-14-5-2-4-13(8-14)20(21,22)23/h2,4-5,8,10,15,28H,3,6-7,11H2,1H3/b25-10+.
What are the key properties of 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile has a molecular weight of 405.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135669196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).