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

C21H22F3N3O2 — CID 135668558

IUPAC1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C21H22F3N3O2/c1-3-4-5-8-11-27-19(28)15(12-25)14(2)16(20(27)29)13-26-18-10-7-6-9-17(18)21(22,23)24/h6-7,9-10,13,29H,3-5,8,11H2,1-2H3/b26-13+
InChIKeyJILJPOCANOHICN-LGJNPRDNSA-N
MW405.42 g/mol
LogP5.08
Rot. Bonds7

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

1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 135668558) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
PubChem CID135668558
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C21H22F3N3O2/c1-3-4-5-8-11-27-19(28)15(12-25)14(2)16(20(27)29)13-26-18-10-7-6-9-17(18)21(22,23)24/h6-7,9-10,13,29H,3-5,8,11H2,1-2H3/b26-13+
InChIKeyJILJPOCANOHICN-LGJNPRDNSA-N
XLogP5.08
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-Fluoroanilino)methylene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)-1,2,5,6-tetrahydro-3-pyridinecarbonitrile
CID 979339
1-Butyl-4-methyl-2,6-dioxo-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 135398872
2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-6-fluorobenzonitrile
CID 135408300
3-[(4-fluorophenyl)iminomethyl]-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3H-pyridine-5-carbonitrile
CID 145925293
5-[4-(Dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 20693557
5-[3-[4-(Diethylamino)phenyl]propa-1,2-dienyl]-1-hexyl-6-hydroxy-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 91067845
3-amino-4,4-difluoro-N-methyl-2-(methyliminomethyl)-N-(2-methylphenyl)but-2-enamide
CID 173942573
N-propyl-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide
CID 175736868
6-fluoro-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 176013356
1-Butyl-1,2,5,6-tetrahydro-2,6-dioxo-4-methyl-5-(anilinomethylene)pyridine-3-carbonitrile
CID 135398875
(5Z)-5-[(4-fluoroanilino)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 1219144
5-{[(4-Fluorophenyl)amino]methylene}-4-methyl-2,6-dioxo-1-benzylhydropyridine-3-carbonitrile
CID 4647686

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 135668558) is 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is CCCCCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O.
What is the InChIKey of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The InChIKey is JILJPOCANOHICN-LGJNPRDNSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-3-4-5-8-11-27-19(28)15(12-25)14(2)16(20(27)29)13-26-18-10-7-6-9-17(18)21(22,23)24/h6-7,9-10,13,29H,3-5,8,11H2,1-2H3/b26-13+.
What are the key properties of 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile has a molecular weight of 405.42 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135668558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).