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

C16H16F3N3O5 — CID 7794003

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C16H16F3N3O5/c1-3-16(2)14(25)22(15(26)21-16)6-11(24)27-7-10(23)20-9-5-4-8(17)12(18)13(9)19/h4-5H,3,6-7H2,1-2H3,(H,20,23)(H,21,26)/t16-/m0/s1
InChIKeyHXCJYYDUCVEPFR-INIZCTEOSA-N
MW387.31 g/mol
LogP1.31
Rot. Bonds6

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

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 7794003) has the molecular formula C16H16F3N3O5 and a molecular weight of 387.31 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID7794003
Molecular FormulaC16H16F3N3O5
Molecular Weight387.31 g/mol
Exact Mass387.10
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C16H16F3N3O5/c1-3-16(2)14(25)22(15(26)21-16)6-11(24)27-7-10(23)20-9-5-4-8(17)12(18)13(9)19/h4-5H,3,6-7H2,1-2H3,(H,20,23)(H,21,26)/t16-/m0/s1
InChIKeyHXCJYYDUCVEPFR-INIZCTEOSA-N
XLogP1.31
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 51.31
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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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793359
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793907
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486078
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55311167
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793351
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793913
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55311241
ethyl 4-[[2-[2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxyacetyl]amino]benzoate
CID 7794040
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55311252
[2-oxo-2-(phenylcarbamoylamino)ethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8957701
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793739
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793638

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 7794003) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CC[C@]1(C)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-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is HXCJYYDUCVEPFR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16F3N3O5/c1-3-16(2)14(25)22(15(26)21-16)6-11(24)27-7-10(23)20-9-5-4-8(17)12(18)13(9)19/h4-5H,3,6-7H2,1-2H3,(H,20,23)(H,21,26)/t16-/m0/s1.
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 387.31 g/mol, XLogP of 1.31, 6 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-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 7794003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).