1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid

C19H9F6NO3 — CID 22159845

IUPAC1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid
SMILESCn1c(-c2ccc(F)c(F)c2F)cc(=O)c(C(=O)O)c1-c1ccc(F)c(F)c1F
InChIInChI=1S/C19H9F6NO3/c1-26-11(7-2-4-9(20)16(24)14(7)22)6-12(27)13(19(28)29)18(26)8-3-5-10(21)17(25)15(8)23/h2-6H,1H3,(H,28,29)
InChIKeySAUKHFLVSBLKPX-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.25
Rot. Bonds3

About 1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid

1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid (PubChem CID 22159845) has the molecular formula C19H9F6NO3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid
PubChem CID22159845
Molecular FormulaC19H9F6NO3
Molecular Weight413.27 g/mol
Exact Mass413.05
IUPAC Name1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid
SMILESCn1c(-c2ccc(F)c(F)c2F)cc(=O)c(C(=O)O)c1-c1ccc(F)c(F)c1F
InChIInChI=1S/C19H9F6NO3/c1-26-11(7-2-4-9(20)16(24)14(7)22)6-12(27)13(19(28)29)18(26)8-3-5-10(21)17(25)15(8)23/h2-6H,1H3,(H,28,29)
InChIKeySAUKHFLVSBLKPX-UHFFFAOYSA-N
XLogP4.25
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid?
The IUPAC name of 1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid (CID 22159845) is 1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid is Cn1c(-c2ccc(F)c(F)c2F)cc(=O)c(C(=O)O)c1-c1ccc(F)c(F)c1F.
What is the InChIKey of 1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid?
The InChIKey is SAUKHFLVSBLKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F6NO3/c1-26-11(7-2-4-9(20)16(24)14(7)22)6-12(27)13(19(28)29)18(26)8-3-5-10(21)17(25)15(8)23/h2-6H,1H3,(H,28,29).
What are the key properties of 1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid?
1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid has a molecular weight of 413.27 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxo-2,6-bis(2,3,4-trifluorophenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 22159845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).