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

C15H13F3N2O3 — CID 174999413

IUPAC3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)c1ccc(=O)[nH]c1C(F)(F)F
InChIInChI=1S/C15H13F3N2O3/c1-20(8-9-3-2-4-10(7-9)14(22)23)11-5-6-12(21)19-13(11)15(16,17)18/h2-7H,8H2,1H3,(H,19,21)(H,22,23)
InChIKeyLIPXQBLRYVEMNT-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.73
Rot. Bonds4

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

3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid (PubChem CID 174999413) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid
PubChem CID174999413
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)c1ccc(=O)[nH]c1C(F)(F)F
InChIInChI=1S/C15H13F3N2O3/c1-20(8-9-3-2-4-10(7-9)14(22)23)11-5-6-12(21)19-13(11)15(16,17)18/h2-7H,8H2,1H3,(H,19,21)(H,22,23)
InChIKeyLIPXQBLRYVEMNT-UHFFFAOYSA-N
XLogP2.73
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid (CID 174999413) is 3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid is CN(Cc1cccc(C(=O)O)c1)c1ccc(=O)[nH]c1C(F)(F)F.
What is the InChIKey of 3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid?
The InChIKey is LIPXQBLRYVEMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-20(8-9-3-2-4-10(7-9)14(22)23)11-5-6-12(21)19-13(11)15(16,17)18/h2-7H,8H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid?
3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid has a molecular weight of 326.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 174999413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).