2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid

C12H13F3N2O4 — CID 65219278

IUPAC2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-2-6(11(20)21)5-16-9(18)7-3-4-8(12(13,14)15)17-10(7)19/h3-4,6H,2,5H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyIQIQHFFFWULUSU-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.23
Rot. Bonds5

About 2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid

2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid (PubChem CID 65219278) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid
PubChem CID65219278
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-2-6(11(20)21)5-16-9(18)7-3-4-8(12(13,14)15)17-10(7)19/h3-4,6H,2,5H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyIQIQHFFFWULUSU-UHFFFAOYSA-N
XLogP1.23
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid (CID 65219278) is 2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid is CCC(CNC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid?
The InChIKey is IQIQHFFFWULUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-2-6(11(20)21)5-16-9(18)7-3-4-8(12(13,14)15)17-10(7)19/h3-4,6H,2,5H2,1H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid?
2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid has a molecular weight of 306.24 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65219278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).