[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

C17H18F3N3O5 — CID 2568551

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C17H18F3N3O5/c1-3-17(4-2)15(26)23(16(27)22-17)7-12(25)28-8-11(24)21-10-6-5-9(18)13(19)14(10)20/h5-6H,3-4,7-8H2,1-2H3,(H,21,24)(H,22,27)
InChIKeyGWXLOTQDGFHJLU-UHFFFAOYSA-N
MW401.34 g/mol
LogP1.70
Rot. Bonds7

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 2568551) has the molecular formula C17H18F3N3O5 and a molecular weight of 401.34 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID2568551
Molecular FormulaC17H18F3N3O5
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C17H18F3N3O5/c1-3-17(4-2)15(26)23(16(27)22-17)7-12(25)28-8-11(24)21-10-6-5-9(18)13(19)14(10)20/h5-6H,3-4,7-8H2,1-2H3,(H,21,24)(H,22,27)
InChIKeyGWXLOTQDGFHJLU-UHFFFAOYSA-N
XLogP1.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 2568551) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)C1=O.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is GWXLOTQDGFHJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O5/c1-3-17(4-2)15(26)23(16(27)22-17)7-12(25)28-8-11(24)21-10-6-5-9(18)13(19)14(10)20/h5-6H,3-4,7-8H2,1-2H3,(H,21,24)(H,22,27).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 401.34 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 2568551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).