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

C19H18F3N3O2 — CID 135668560

IUPAC1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCCC(C)n1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C19H18F3N3O2/c1-4-11(2)25-17(26)13(9-23)12(3)14(18(25)27)10-24-16-8-6-5-7-15(16)19(20,21)22/h5-8,10-11,27H,4H2,1-3H3/b24-10+
InChIKeyDKEGYRNRZJRTSB-YSURURNPSA-N
MW377.37 g/mol
LogP4.47
Rot. Bonds4

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

1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 135668560) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
PubChem CID135668560
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCCC(C)n1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C19H18F3N3O2/c1-4-11(2)25-17(26)13(9-23)12(3)14(18(25)27)10-24-16-8-6-5-7-15(16)19(20,21)22/h5-8,10-11,27H,4H2,1-3H3/b24-10+
InChIKeyDKEGYRNRZJRTSB-YSURURNPSA-N
XLogP4.47
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-6-hydroxy-4-methyl-5-[(2-methylphenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668495
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile
CID 135668516
1-cyclopentyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668565
5-[(4-bromophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668269
1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669106
1-[(2S)-butan-2-yl]-5-(2,3-dihydro-1,4-benzodioxin-6-yliminomethyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136718307
5-[[2-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 5080155
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135669043
6-hydroxy-4-methyl-5-[(2-nitrophenyl)iminomethyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135668262
5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135668915
5-[(2,4-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135984283
5-benzoyl-1-butan-2-yl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115867

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 135668560) is 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is CCC(C)n1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O.
What is the InChIKey of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The InChIKey is DKEGYRNRZJRTSB-YSURURNPSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-4-11(2)25-17(26)13(9-23)12(3)14(18(25)27)10-24-16-8-6-5-7-15(16)19(20,21)22/h5-8,10-11,27H,4H2,1-3H3/b24-10+.
What are the key properties of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile has a molecular weight of 377.37 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135668560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).