2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H13F3N2O4 — CID 79788546

IUPAC2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1cc(C)c(C(=O)NC(C)(C(=O)O)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C12H13F3N2O4/c1-5-4-6(2)16-8(18)7(5)9(19)17-11(3,10(20)21)12(13,14)15/h4H,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyVLOXDCYOTKBSTN-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.13
Rot. Bonds3

About 2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788546) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788546
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1cc(C)c(C(=O)NC(C)(C(=O)O)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C12H13F3N2O4/c1-5-4-6(2)16-8(18)7(5)9(19)17-11(3,10(20)21)12(13,14)15/h4H,1-3H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyVLOXDCYOTKBSTN-UHFFFAOYSA-N
XLogP1.13
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
CID 155146867
2-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]propanoic acid
CID 61261722
2-methyl-2-[methyl-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]propanoic acid
CID 62818991
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264624
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788561
2-methyl-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]butanoic acid
CID 79789264
3,3,3-trifluoro-2-[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)amino]-2-methylpropanoic acid
CID 79795216
3,3,3-trifluoro-2-methyl-2-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 104772736
2-(4-(Difluoromethyl)-6-hydroxy-5-methylpyridin-2-yl)acetic acid
CID 118835018
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]acetic acid
CID 43354473
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 43355338
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-methylamino]acetic acid
CID 43356292

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788546) is 2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1cc(C)c(C(=O)NC(C)(C(=O)O)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is VLOXDCYOTKBSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-5-4-6(2)16-8(18)7(5)9(19)17-11(3,10(20)21)12(13,14)15/h4H,1-3H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 306.24 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).