4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid

C12H13F3N2O4 — CID 62860528

IUPAC4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid
SMILESCc1cc(C)n(CC(=O)NCC(F)(F)F)c(=O)c1C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-6-3-7(2)17(10(19)9(6)11(20)21)4-8(18)16-5-12(13,14)15/h3H,4-5H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyZMKUUPUZULYUDN-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.84
Rot. Bonds4

About 4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid

4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid (PubChem CID 62860528) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid
PubChem CID62860528
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid
SMILESCc1cc(C)n(CC(=O)NCC(F)(F)F)c(=O)c1C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-6-3-7(2)17(10(19)9(6)11(20)21)4-8(18)16-5-12(13,14)15/h3H,4-5H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyZMKUUPUZULYUDN-UHFFFAOYSA-N
XLogP0.84
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid (CID 62860528) is 4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid is Cc1cc(C)n(CC(=O)NCC(F)(F)F)c(=O)c1C(=O)O.
What is the InChIKey of 4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid?
The InChIKey is ZMKUUPUZULYUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-6-3-7(2)17(10(19)9(6)11(20)21)4-8(18)16-5-12(13,14)15/h3H,4-5H2,1-2H3,(H,16,18)(H,20,21).
What are the key properties of 4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid?
4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 62860528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).