3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid

C13H15F3N2O4 — CID 120537132

IUPAC3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid
SMILESCC(CNC(=O)c1cccc(OCC(F)(F)F)n1)CC(=O)O
InChIInChI=1S/C13H15F3N2O4/c1-8(5-11(19)20)6-17-12(21)9-3-2-4-10(18-9)22-7-13(14,15)16/h2-4,8H,5-7H2,1H3,(H,17,21)(H,19,20)
InChIKeySNVCJQAXSUUHCI-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.86
Rot. Bonds7

About 3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid

3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid (PubChem CID 120537132) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid
PubChem CID120537132
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid
SMILESCC(CNC(=O)c1cccc(OCC(F)(F)F)n1)CC(=O)O
InChIInChI=1S/C13H15F3N2O4/c1-8(5-11(19)20)6-17-12(21)9-3-2-4-10(18-9)22-7-13(14,15)16/h2-4,8H,5-7H2,1H3,(H,17,21)(H,19,20)
InChIKeySNVCJQAXSUUHCI-UHFFFAOYSA-N
XLogP1.86
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120525800
(2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid
CID 120517434
2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120700736
N-[(1S)-1-cyanopropyl]-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 97215424
2-methyl-2-[methyl-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120518819
4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542907
N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 97081922
N-(2-hydroxypropyl)-6-propan-2-yloxypyridine-2-carboxamide
CID 109399314
4-[[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 122108482
4-benzamido-3-methylbutanoic acid
CID 81064617
2-methoxy-6-(2,2,2-trifluoroethoxy)pyridine
CID 154265042
N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 126776692

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid (CID 120537132) is 3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid is CC(CNC(=O)c1cccc(OCC(F)(F)F)n1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid?
The InChIKey is SNVCJQAXSUUHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-8(5-11(19)20)6-17-12(21)9-3-2-4-10(18-9)22-7-13(14,15)16/h2-4,8H,5-7H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid?
3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid has a molecular weight of 320.27 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 120537132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).