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

C18H16F3N3O3 — CID 135668563

IUPAC6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCOCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C18H16F3N3O3/c1-11-12(9-22)16(25)24(7-8-27-2)17(26)13(11)10-23-15-6-4-3-5-14(15)18(19,20)21/h3-6,10,26H,7-8H2,1-2H3/b23-10+
InChIKeyDSFKFQHSEXSJNH-AUEPDCJTSA-N
MW379.34 g/mol
LogP3.15
Rot. Bonds5

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

6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 135668563) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
PubChem CID135668563
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCOCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O
InChIInChI=1S/C18H16F3N3O3/c1-11-12(9-22)16(25)24(7-8-27-2)17(26)13(11)10-23-15-6-4-3-5-14(15)18(19,20)21/h3-6,10,26H,7-8H2,1-2H3/b23-10+
InChIKeyDSFKFQHSEXSJNH-AUEPDCJTSA-N
XLogP3.15
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 135668563) is 6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is COCCn1c(O)c(/C=N/c2ccccc2C(F)(F)F)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The InChIKey is DSFKFQHSEXSJNH-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-11-12(9-22)16(25)24(7-8-27-2)17(26)13(11)10-23-15-6-4-3-5-14(15)18(19,20)21/h3-6,10,26H,7-8H2,1-2H3/b23-10+.
What are the key properties of 6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile has a molecular weight of 379.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135668563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).