[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

C30H21F6N3O8 — CID 99656995

IUPAC[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
SMILESC[C@@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C30H21F6N3O8/c1-15(27(44)46-13-23(40)37-21-8-4-2-6-19(21)29(31,32)33)39-25(42)17-11-10-16(12-18(17)26(39)43)28(45)47-14-24(41)38-22-9-5-3-7-20(22)30(34,35)36/h2-12,15H,13-14H2,1H3,(H,37,40)(H,38,41)/t15-/m0/s1
InChIKeyXBZUFWIHOWRNLS-HNNXBMFYSA-N
MW665.50 g/mol
LogP4.69
Rot. Bonds9

About [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

[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 (PubChem CID 99656995) has the molecular formula C30H21F6N3O8 and a molecular weight of 665.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID99656995
Molecular FormulaC30H21F6N3O8
Molecular Weight665.50 g/mol
Exact Mass665.12
IUPAC Name[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
SMILESC[C@@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C30H21F6N3O8/c1-15(27(44)46-13-23(40)37-21-8-4-2-6-19(21)29(31,32)33)39-25(42)17-11-10-16(12-18(17)26(39)43)28(45)47-14-24(41)38-22-9-5-3-7-20(22)30(34,35)36/h2-12,15H,13-14H2,1H3,(H,37,40)(H,38,41)/t15-/m0/s1
InChIKeyXBZUFWIHOWRNLS-HNNXBMFYSA-N
XLogP4.69
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 2-[1-[2-(2-ethylanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 4533167
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 1188298
[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905146
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905163
[2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 5085362
[2-(2-chloroanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4250685
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99656935
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99656936
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 1112277
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816388

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O.
What is the InChIKey of [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?
The InChIKey is XBZUFWIHOWRNLS-HNNXBMFYSA-N. The full InChI is InChI=1S/C30H21F6N3O8/c1-15(27(44)46-13-23(40)37-21-8-4-2-6-19(21)29(31,32)33)39-25(42)17-11-10-16(12-18(17)26(39)43)28(45)47-14-24(41)38-22-9-5-3-7-20(22)30(34,35)36/h2-12,15H,13-14H2,1H3,(H,37,40)(H,38,41)/t15-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 665.50 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 99656995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).