methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate

C15H13F3N2O3 — CID 141390027

IUPACmethyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1ccc(=O)[nH]c1C(F)(F)F
InChIInChI=1S/C15H13F3N2O3/c1-23-14(22)10-5-3-2-4-9(10)8-19-11-6-7-12(21)20-13(11)15(16,17)18/h2-7,19H,8H2,1H3,(H,20,21)
InChIKeyOEXGNHILODZCRP-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.79
Rot. Bonds4

About methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate

methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate (PubChem CID 141390027) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate
PubChem CID141390027
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Namemethyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1ccc(=O)[nH]c1C(F)(F)F
InChIInChI=1S/C15H13F3N2O3/c1-23-14(22)10-5-3-2-4-9(10)8-19-11-6-7-12(21)20-13(11)15(16,17)18/h2-7,19H,8H2,1H3,(H,20,21)
InChIKeyOEXGNHILODZCRP-UHFFFAOYSA-N
XLogP2.79
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[(3-hydroxy-2,4-dimethylanilino)methyl]benzoate
CID 43790151
2-[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]ethyl benzoate
CID 141390042
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
CID 43774895
methyl 2-[[[2-(dimethylamino)-3-pyridinyl]amino]methyl]benzoate
CID 43784170
methyl 2-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-1H-pyridine-3-carboxylate
CID 91360699
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate
CID 113472107
methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 4558015
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate (CID 141390027) is methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate is COC(=O)c1ccccc1CNc1ccc(=O)[nH]c1C(F)(F)F.
What is the InChIKey of methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate?
The InChIKey is OEXGNHILODZCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-23-14(22)10-5-3-2-4-9(10)8-19-11-6-7-12(21)20-13(11)15(16,17)18/h2-7,19H,8H2,1H3,(H,20,21).
What are the key properties of methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate?
methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate has a molecular weight of 326.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoate is sourced from PubChem (CID 141390027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).