4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid

C18H13F3N2O4 — CID 43860704

IUPAC4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(Nc3ccccc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C18H13F3N2O4/c19-18(20,21)12-3-1-2-4-13(12)22-14-9-15(24)23(16(14)25)11-7-5-10(6-8-11)17(26)27/h1-8,14,22H,9H2,(H,26,27)
InChIKeyOXYWSIZRPXGDIM-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.15
Rot. Bonds4

About 4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid

4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid (PubChem CID 43860704) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid
PubChem CID43860704
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(Nc3ccccc3C(F)(F)F)C2=O)cc1
InChIInChI=1S/C18H13F3N2O4/c19-18(20,21)12-3-1-2-4-13(12)22-14-9-15(24)23(16(14)25)11-7-5-10(6-8-11)17(26)27/h1-8,14,22H,9H2,(H,26,27)
InChIKeyOXYWSIZRPXGDIM-UHFFFAOYSA-N
XLogP3.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 43861018
4-[3-[4-chloro-2-(trifluoromethyl)anilino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860705
1-(3-hydroxyphenyl)-3-[2-(trifluoromethyl)anilino]pyrrolidine-2,5-dione
CID 43826677
4-[(3R)-3-(2,6-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 92523283
4-[3-(2,4-dimethylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827244
4-[3-(4-chloroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 2851413
(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
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
[2-[[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]amino]phenyl] benzoate
CID 98554295
2-hydroxy-4-[3-(2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43826786
4-[3-(3-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827237
2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43860790

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid (CID 43860704) is 4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CC(Nc3ccccc3C(F)(F)F)C2=O)cc1.
What is the InChIKey of 4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid?
The InChIKey is OXYWSIZRPXGDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c19-18(20,21)12-3-1-2-4-13(12)22-14-9-15(24)23(16(14)25)11-7-5-10(6-8-11)17(26)27/h1-8,14,22H,9H2,(H,26,27).
What are the key properties of 4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid?
4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid has a molecular weight of 378.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 43860704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).