5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid

C19H13F3N2O6 — CID 43861018

IUPAC5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)CC(Nc3ccccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C19H13F3N2O6/c20-19(21,22)12-3-1-2-4-13(12)23-14-8-15(25)24(16(14)26)11-6-9(17(27)28)5-10(7-11)18(29)30/h1-7,14,23H,8H2,(H,27,28)(H,29,30)
InChIKeyOXTXVKWCWNTIMU-UHFFFAOYSA-N
MW422.32 g/mol
LogP2.85
Rot. Bonds5

About 5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid

5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 43861018) has the molecular formula C19H13F3N2O6 and a molecular weight of 422.32 g/mol. Its IUPAC name is 5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID43861018
Molecular FormulaC19H13F3N2O6
Molecular Weight422.32 g/mol
Exact Mass422.07
IUPAC Name5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)CC(Nc3ccccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C19H13F3N2O6/c20-19(21,22)12-3-1-2-4-13(12)23-14-8-15(25)24(16(14)26)11-6-9(17(27)28)5-10(7-11)18(29)30/h1-7,14,23H,8H2,(H,27,28)(H,29,30)
InChIKeyOXTXVKWCWNTIMU-UHFFFAOYSA-N
XLogP2.85
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid
CID 43860704
1-(3-hydroxyphenyl)-3-[2-(trifluoromethyl)anilino]pyrrolidine-2,5-dione
CID 43826677
4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860705
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860735
2-hydroxy-4-[3-(2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43826786
4-methyl-3-[(3R)-3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 92523325
3-[3-(4-hydroxy-2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827270
3-[3-(2-hydroxy-5-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827269
(3S)-1-[4-[(3S)-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]phenyl]-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2,5-dione
CID 125117834
[2-[[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]amino]phenyl] benzoate
CID 98554295
1-(3,5-dimethylphenyl)-3-(2-methylanilino)pyrrolidine-2,5-dione
CID 138958689

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid (CID 43861018) is 5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)CC(Nc3ccccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is OXTXVKWCWNTIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O6/c20-19(21,22)12-3-1-2-4-13(12)23-14-8-15(25)24(16(14)26)11-6-9(17(27)28)5-10(7-11)18(29)30/h1-7,14,23H,8H2,(H,27,28)(H,29,30).
What are the key properties of 5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid?
5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 422.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 43861018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).