4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C16H9F3N2O4 — CID 58687911

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)F)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H9F3N2O4/c17-16(18,19)12-5-8(11(6-20-12)15(24)25)7-21-13(22)9-3-1-2-4-10(9)14(21)23/h1-6H,7H2,(H,24,25)
InChIKeyCVAXMIJRGKLVFF-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.59
Rot. Bonds3

About 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid

4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 58687911) has the molecular formula C16H9F3N2O4 and a molecular weight of 350.25 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID58687911
Molecular FormulaC16H9F3N2O4
Molecular Weight350.25 g/mol
Exact Mass350.05
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)F)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H9F3N2O4/c17-16(18,19)12-5-8(11(6-20-12)15(24)25)7-21-13(22)9-3-1-2-4-10(9)14(21)23/h1-6H,7H2,(H,24,25)
InChIKeyCVAXMIJRGKLVFF-UHFFFAOYSA-N
XLogP2.59
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyrazin-6-yl)benzoic acid
CID 4583704
3-Oxo-2-(pyridin-4-ylmethyl)isoindoline-4-carboxylic acid
CID 653954
3-(5,7-Dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)benzoic acid
CID 622617
6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 118282432
US10239838, Example 54
CID 121413994
4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)benzoic acid
CID 695595
1,4-Dimethyl-2-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}ethyl)-1H-pyrrole-3-carboxylic acid
CID 16033437
2-Phenylindolizine-6-carboxylic acid
CID 5272716
1,3-Dioxo-2-(pyridin-4-yl)-2,3-dihydro-1h-isoindole-5-carboxylic acid
CID 554504
2-{2-[4-(2-Fluorophenyl)piperazin-1-YL]-2-oxoethyl}-1,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16033407
2-{2-[4-(4-Fluorophenyl)piperazin-1-YL]-2-oxoethyl}-1,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16033413
2-{2-[4-(2,3-Dimethylphenyl)piperazin-1-YL]-2-oxoethyl}-1,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16033456

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 58687911) is 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cnc(C(F)(F)F)cc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is CVAXMIJRGKLVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O4/c17-16(18,19)12-5-8(11(6-20-12)15(24)25)7-21-13(22)9-3-1-2-4-10(9)14(21)23/h1-6H,7H2,(H,24,25).
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 350.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 58687911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).