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

C21H20F3N3O2 — CID 135669195

IUPAC1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n(C2CCCCC2)c(=O)c1C#N
InChIInChI=1S/C21H20F3N3O2/c1-13-17(11-25)19(28)27(16-8-3-2-4-9-16)20(29)18(13)12-26-15-7-5-6-14(10-15)21(22,23)24/h5-7,10,12,16,29H,2-4,8-9H2,1H3/b26-12+
InChIKeyIJTTZTSFSXVWCQ-RPPGKUMJSA-N
MW403.40 g/mol
LogP5.01
Rot. Bonds3

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

1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 135669195) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
PubChem CID135669195
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n(C2CCCCC2)c(=O)c1C#N
InChIInChI=1S/C21H20F3N3O2/c1-13-17(11-25)19(28)27(16-8-3-2-4-9-16)20(29)18(13)12-26-15-7-5-6-14(10-15)21(22,23)24/h5-7,10,12,16,29H,2-4,8-9H2,1H3/b26-12+
InChIKeyIJTTZTSFSXVWCQ-RPPGKUMJSA-N
XLogP5.01
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 135669195) is 1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is Cc1c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n(C2CCCCC2)c(=O)c1C#N.
What is the InChIKey of 1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The InChIKey is IJTTZTSFSXVWCQ-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-13-17(11-25)19(28)27(16-8-3-2-4-9-16)20(29)18(13)12-26-15-7-5-6-14(10-15)21(22,23)24/h5-7,10,12,16,29H,2-4,8-9H2,1H3/b26-12+.
What are the key properties of 1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile has a molecular weight of 403.40 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135669195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).