[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

C17H18F3N3O5 — CID 8656704

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESCC1(C)NC(=O)N(CCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H18F3N3O5/c1-16(2)14(26)23(15(27)22-16)8-7-13(25)28-9-12(24)21-11-5-3-10(4-6-11)17(18,19)20/h3-6H,7-9H2,1-2H3,(H,21,24)(H,22,27)
InChIKeyWLDMJLJZTZFWOT-UHFFFAOYSA-N
MW401.34 g/mol
LogP1.91
Rot. Bonds6

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (PubChem CID 8656704) has the molecular formula C17H18F3N3O5 and a molecular weight of 401.34 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
PubChem CID8656704
Molecular FormulaC17H18F3N3O5
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESCC1(C)NC(=O)N(CCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H18F3N3O5/c1-16(2)14(26)23(15(27)22-16)8-7-13(25)28-9-12(24)21-11-5-3-10(4-6-11)17(18,19)20/h3-6H,7-9H2,1-2H3,(H,21,24)(H,22,27)
InChIKeyWLDMJLJZTZFWOT-UHFFFAOYSA-N
XLogP1.91
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656733
[2-(4-chloroanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703230
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657693
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209845
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703181
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8631154
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46814950
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209846
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658042
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7993697
[2-(4-acetylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671664
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 120605375

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (CID 8656704) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is CC1(C)NC(=O)N(CCC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The InChIKey is WLDMJLJZTZFWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O5/c1-16(2)14(26)23(15(27)22-16)8-7-13(25)28-9-12(24)21-11-5-3-10(4-6-11)17(18,19)20/h3-6H,7-9H2,1-2H3,(H,21,24)(H,22,27).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate has a molecular weight of 401.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is sourced from PubChem (CID 8656704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).