[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

C13H18F3N3O5 — CID 2487028

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OCC(=O)NCC(F)(F)F)C1=O
InChIInChI=1S/C13H18F3N3O5/c1-3-12(4-2)10(22)19(11(23)18-12)5-9(21)24-6-8(20)17-7-13(14,15)16/h3-7H2,1-2H3,(H,17,20)(H,18,23)
InChIKeyVPQJPFHXIPEKPJ-UHFFFAOYSA-N
MW353.30 g/mol
LogP0.32
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 2487028) has the molecular formula C13H18F3N3O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID2487028
Molecular FormulaC13H18F3N3O5
Molecular Weight353.30 g/mol
Exact Mass353.12
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OCC(=O)NCC(F)(F)F)C1=O
InChIInChI=1S/C13H18F3N3O5/c1-3-12(4-2)10(22)19(11(23)18-12)5-9(21)24-6-8(20)17-7-13(14,15)16/h3-7H2,1-2H3,(H,17,20)(H,18,23)
InChIKeyVPQJPFHXIPEKPJ-UHFFFAOYSA-N
XLogP0.32
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 2487028) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(CC)NC(=O)N(CC(=O)OCC(=O)NCC(F)(F)F)C1=O.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is VPQJPFHXIPEKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O5/c1-3-12(4-2)10(22)19(11(23)18-12)5-9(21)24-6-8(20)17-7-13(14,15)16/h3-7H2,1-2H3,(H,17,20)(H,18,23).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 353.30 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 2487028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).