[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

C26H19F3N2O5 — CID 1188298

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C26H19F3N2O5/c27-26(28,29)20-8-4-5-9-21(20)30-22(32)15-36-25(35)17-10-11-18-19(14-17)24(34)31(23(18)33)13-12-16-6-2-1-3-7-16/h1-11,14H,12-13,15H2,(H,30,32)
InChIKeyHYEWEDYHOLZNPY-UHFFFAOYSA-N
MW496.44 g/mol
LogP4.34
Rot. Bonds7

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (PubChem CID 1188298) has the molecular formula C26H19F3N2O5 and a molecular weight of 496.44 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
PubChem CID1188298
Molecular FormulaC26H19F3N2O5
Molecular Weight496.44 g/mol
Exact Mass496.12
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C26H19F3N2O5/c27-26(28,29)20-8-4-5-9-21(20)30-22(32)15-36-25(35)17-10-11-18-19(14-17)24(34)31(23(18)33)13-12-16-6-2-1-3-7-16/h1-11,14H,12-13,15H2,(H,30,32)
InChIKeyHYEWEDYHOLZNPY-UHFFFAOYSA-N
XLogP4.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-[(2S)-1-oxo-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]propan-2-yl]isoindole-5-carboxylate
CID 99656995
2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2484796
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2494846
[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 40988751
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4789818
[2-(2-fluoroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187654
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144
[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198468
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
3-(5-chloro-1,3-dioxoisoindol-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113202368

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (CID 1188298) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The InChIKey is HYEWEDYHOLZNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O5/c27-26(28,29)20-8-4-5-9-21(20)30-22(32)15-36-25(35)17-10-11-18-19(14-17)24(34)31(23(18)33)13-12-16-6-2-1-3-7-16/h1-11,14H,12-13,15H2,(H,30,32).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate has a molecular weight of 496.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is sourced from PubChem (CID 1188298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).