1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H15F3N2O3 — CID 67340399

IUPAC1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2CC(=O)C(C)O)c1
InChIInChI=1S/C18H15F3N2O3/c1-10-4-3-5-12(6-10)15-7-14(18(19,20)21)13(8-22)17(26)23(15)9-16(25)11(2)24/h3-7,11,24H,9H2,1-2H3
InChIKeyDQJFBVPXMAOQFM-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.66
Rot. Bonds4

About 1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67340399) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67340399
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2CC(=O)C(C)O)c1
InChIInChI=1S/C18H15F3N2O3/c1-10-4-3-5-12(6-10)15-7-14(18(19,20)21)13(8-22)17(26)23(15)9-16(25)11(2)24/h3-7,11,24H,9H2,1-2H3
InChIKeyDQJFBVPXMAOQFM-UHFFFAOYSA-N
XLogP2.66
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67340399) is 1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2CC(=O)C(C)O)c1.
What is the InChIKey of 1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is DQJFBVPXMAOQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-10-4-3-5-12(6-10)15-7-14(18(19,20)21)13(8-22)17(26)23(15)9-16(25)11(2)24/h3-7,11,24H,9H2,1-2H3.
What are the key properties of 1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 364.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-oxobutyl)-6-(3-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67340399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).