2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid

C14H17F3N2O3 — CID 120533315

IUPAC2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C14H17F3N2O3/c1-3-13(4-2,12(21)22)8-19-11(20)9-5-6-10(18-7-9)14(15,16)17/h5-7H,3-4,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyGLPLIDOUMOTJDF-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.72
Rot. Bonds6

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

2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid (PubChem CID 120533315) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid
PubChem CID120533315
Molecular FormulaC14H17F3N2O3
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC Name2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(C(F)(F)F)nc1)C(=O)O
InChIInChI=1S/C14H17F3N2O3/c1-3-13(4-2,12(21)22)8-19-11(20)9-5-6-10(18-7-9)14(15,16)17/h5-7H,3-4,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyGLPLIDOUMOTJDF-UHFFFAOYSA-N
XLogP2.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Nicotinuric Acid
CID 68499
4-((3-Pyridinylcarbonyl)amino)butanoic acid
CID 60608
6-Methylnicotinamide
CID 96351
2-Methylnicotinamide
CID 12243705
N-(4-Trifluoromethylnicotinoyl)glycine
CID 46835486
N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide
CID 145865295
N-[2-(4-Fluoro-benzoylamino)-ethyl]-6-methyl-nicotinamide
CID 6498619
6-Methyl-N-[3-(3-methyl-benzoylamino)-propyl]-nicotinamide
CID 6498646
6-Methyl-N-[3-(4-methyl-benzoylamino)-propyl]-nicotinamide
CID 6498647
6-Methyl-N-(3-phenylacetylamino-propyl)-nicotinamide
CID 6498664
N-{3-[{3-[benzyl(methyl)amino]propyl}(methyl)amino]propyl}-6-[(E)-(hydroxyimino)methyl]pyridine-3-carboxamide
CID 135512348
N-hydroxy-6-methylpyridine-3-carboxamide
CID 24708510

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid (CID 120533315) is 2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid is CCC(CC)(CNC(=O)c1ccc(C(F)(F)F)nc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid?
The InChIKey is GLPLIDOUMOTJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-3-13(4-2,12(21)22)8-19-11(20)9-5-6-10(18-7-9)14(15,16)17/h5-7H,3-4,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid?
2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid has a molecular weight of 318.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid is sourced from PubChem (CID 120533315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).