6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid

C17H16F3NO3 — CID 90044127

IUPAC6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid
SMILESCc1[nH]c(C(C)C)c(C(=O)O)c(=O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3/c1-8(2)14-13(16(23)24)15(22)12(9(3)21-14)10-5-4-6-11(7-10)17(18,19)20/h4-8H,1-3H3,(H,21,22)(H,23,24)
InChIKeyLOVKNGRRHSTSBF-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.19
Rot. Bonds3

About 6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid

6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid (PubChem CID 90044127) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is 6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid
PubChem CID90044127
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid
SMILESCc1[nH]c(C(C)C)c(C(=O)O)c(=O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3/c1-8(2)14-13(16(23)24)15(22)12(9(3)21-14)10-5-4-6-11(7-10)17(18,19)20/h4-8H,1-3H3,(H,21,22)(H,23,24)
InChIKeyLOVKNGRRHSTSBF-UHFFFAOYSA-N
XLogP4.19
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid (CID 90044127) is 6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid is Cc1[nH]c(C(C)C)c(C(=O)O)c(=O)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid?
The InChIKey is LOVKNGRRHSTSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-8(2)14-13(16(23)24)15(22)12(9(3)21-14)10-5-4-6-11(7-10)17(18,19)20/h4-8H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid?
6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 90044127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).