[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C18H21F2N3O5 — CID 9486078

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)cc2F)C1=O
InChIInChI=1S/C18H21F2N3O5/c1-3-4-7-18(2)16(26)23(17(27)22-18)9-15(25)28-10-14(24)21-13-6-5-11(19)8-12(13)20/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,21,24)(H,22,27)/t18-/m0/s1
InChIKeyPCXTWMXJLARLOJ-SFHVURJKSA-N
MW397.38 g/mol
LogP1.95
Rot. Bonds8

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 9486078) has the molecular formula C18H21F2N3O5 and a molecular weight of 397.38 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID9486078
Molecular FormulaC18H21F2N3O5
Molecular Weight397.38 g/mol
Exact Mass397.14
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)cc2F)C1=O
InChIInChI=1S/C18H21F2N3O5/c1-3-4-7-18(2)16(26)23(17(27)22-18)9-15(25)28-10-14(24)21-13-6-5-11(19)8-12(13)20/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,21,24)(H,22,27)/t18-/m0/s1
InChIKeyPCXTWMXJLARLOJ-SFHVURJKSA-N
XLogP1.95
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8571771
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822036
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7794003
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486359
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486373
[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-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955925
[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
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9485844

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 9486078) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CCCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)cc2F)C1=O.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is PCXTWMXJLARLOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21F2N3O5/c1-3-4-7-18(2)16(26)23(17(27)22-18)9-15(25)28-10-14(24)21-13-6-5-11(19)8-12(13)20/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,21,24)(H,22,27)/t18-/m0/s1.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 397.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 9486078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).