[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C21H17F3N2O6 — CID 55465175

IUPAC[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C21H17F3N2O6/c22-21(23,24)32-16-8-4-1-5-13(16)11-25-17(27)12-31-18(28)9-10-26-19(29)14-6-2-3-7-15(14)20(26)30/h1-8H,9-12H2,(H,25,27)
InChIKeyZPJVZEKRULIGFB-UHFFFAOYSA-N
MW450.37 g/mol
LogP2.43
Rot. Bonds8

About [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 55465175) has the molecular formula C21H17F3N2O6 and a molecular weight of 450.37 g/mol. Its IUPAC name is [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID55465175
Molecular FormulaC21H17F3N2O6
Molecular Weight450.37 g/mol
Exact Mass450.10
IUPAC Name[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C21H17F3N2O6/c22-21(23,24)32-16-8-4-1-5-13(16)11-25-17(27)12-31-18(28)9-10-26-19(29)14-6-2-3-7-15(14)20(26)30/h1-8H,9-12H2,(H,25,27)
InChIKeyZPJVZEKRULIGFB-UHFFFAOYSA-N
XLogP2.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(hexylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8578219
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 4006350
[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55366521
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 55468603
4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide
CID 63309225
2-(ethylamino)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 60703728
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8944452
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577117
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8631154
3-acetamido-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 9451822
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-amino-3-methylbenzoate
CID 41461937
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55398248

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 55465175) is [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is ZPJVZEKRULIGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O6/c22-21(23,24)32-16-8-4-1-5-13(16)11-25-17(27)12-31-18(28)9-10-26-19(29)14-6-2-3-7-15(14)20(26)30/h1-8H,9-12H2,(H,25,27).
What are the key properties of [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 450.37 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55465175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).