2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid

C21H14Cl2F3NO3 — CID 163388000

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cc(F)c(F)c(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2F3NO3/c1-3-27-9(2)16(11-7-14(24)18(26)15(25)8-11)20(28)17(21(29)30)19(27)10-4-5-12(22)13(23)6-10/h4-8H,3H2,1-2H3,(H,29,30)
InChIKeyAXIPXQQFPVINFG-UHFFFAOYSA-N
MW456.25 g/mol
LogP5.93
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid (PubChem CID 163388000) has the molecular formula C21H14Cl2F3NO3 and a molecular weight of 456.25 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid
PubChem CID163388000
Molecular FormulaC21H14Cl2F3NO3
Molecular Weight456.25 g/mol
Exact Mass455.03
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid
SMILESCCn1c(C)c(-c2cc(F)c(F)c(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2F3NO3/c1-3-27-9(2)16(11-7-14(24)18(26)15(25)8-11)20(28)17(21(29)30)19(27)10-4-5-12(22)13(23)6-10/h4-8H,3H2,1-2H3,(H,29,30)
InChIKeyAXIPXQQFPVINFG-UHFFFAOYSA-N
XLogP5.93
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.25
LogP ≤ 55.93
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 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid (CID 163388000) is 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid is CCn1c(C)c(-c2cc(F)c(F)c(F)c2)c(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid?
The InChIKey is AXIPXQQFPVINFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3NO3/c1-3-27-9(2)16(11-7-14(24)18(26)15(25)8-11)20(28)17(21(29)30)19(27)10-4-5-12(22)13(23)6-10/h4-8H,3H2,1-2H3,(H,29,30).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid has a molecular weight of 456.25 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-(3,4,5-trifluorophenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 163388000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).