4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid

C12H13F3N2O4 — CID 129054533

IUPAC4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid
SMILESCN(CCCC(F)(F)F)C(=O)c1cc(C(=O)O)[nH]c(=O)c1
InChIInChI=1S/C12H13F3N2O4/c1-17(4-2-3-12(13,14)15)10(19)7-5-8(11(20)21)16-9(18)6-7/h5-6H,2-4H2,1H3,(H,16,18)(H,20,21)
InChIKeyPJRWOWHNDXPGGB-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.49
Rot. Bonds5

About 4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid

4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid (PubChem CID 129054533) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid
PubChem CID129054533
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid
SMILESCN(CCCC(F)(F)F)C(=O)c1cc(C(=O)O)[nH]c(=O)c1
InChIInChI=1S/C12H13F3N2O4/c1-17(4-2-3-12(13,14)15)10(19)7-5-8(11(20)21)16-9(18)6-7/h5-6H,2-4H2,1H3,(H,16,18)(H,20,21)
InChIKeyPJRWOWHNDXPGGB-UHFFFAOYSA-N
XLogP1.49
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid?
The IUPAC name of 4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid (CID 129054533) is 4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid is CN(CCCC(F)(F)F)C(=O)c1cc(C(=O)O)[nH]c(=O)c1.
What is the InChIKey of 4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid?
The InChIKey is PJRWOWHNDXPGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-17(4-2-3-12(13,14)15)10(19)7-5-8(11(20)21)16-9(18)6-7/h5-6H,2-4H2,1H3,(H,16,18)(H,20,21).
What are the key properties of 4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid?
4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(4,4,4-trifluorobutyl)carbamoyl]-6-oxo-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 129054533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).