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

C19H23F2N3O5 — CID 8571771

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@@]1(C)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2F)C1=O
InChIInChI=1S/C19H23F2N3O5/c1-4-5-8-19(3)17(27)24(18(28)23-19)10-15(25)29-11(2)16(26)22-14-7-6-12(20)9-13(14)21/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,26)(H,23,28)/t11-,19+/m0/s1
InChIKeySZCIJVPLLJSJKC-JEOXALJRSA-N
MW411.41 g/mol
LogP2.34
Rot. Bonds8

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

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 8571771) has the molecular formula C19H23F2N3O5 and a molecular weight of 411.41 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID8571771
Molecular FormulaC19H23F2N3O5
Molecular Weight411.41 g/mol
Exact Mass411.16
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@@]1(C)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2F)C1=O
InChIInChI=1S/C19H23F2N3O5/c1-4-5-8-19(3)17(27)24(18(28)23-19)10-15(25)29-11(2)16(26)22-14-7-6-12(20)9-13(14)21/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,26)(H,23,28)/t11-,19+/m0/s1
InChIKeySZCIJVPLLJSJKC-JEOXALJRSA-N
XLogP2.34
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.34
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

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486078
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8571849
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8571706
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8571925
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 47094481
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486544
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487087
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793552
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8957793
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209779
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8982182
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793583

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 8571771) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CCCC[C@@]1(C)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2F)C1=O.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is SZCIJVPLLJSJKC-JEOXALJRSA-N. The full InChI is InChI=1S/C19H23F2N3O5/c1-4-5-8-19(3)17(27)24(18(28)23-19)10-15(25)29-11(2)16(26)22-14-7-6-12(20)9-13(14)21/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,26)(H,23,28)/t11-,19+/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 411.41 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 8571771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).