[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate

C21H17F3N2O4 — CID 55508959

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(OC(=O)CCc1ncc(-c2ccc(F)cc2)o1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C21H17F3N2O4/c1-12(21(28)26-20-15(23)3-2-4-16(20)24)29-19(27)10-9-18-25-11-17(30-18)13-5-7-14(22)8-6-13/h2-8,11-12H,9-10H2,1H3,(H,26,28)
InChIKeyLHRCCXGCOGRIKU-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.26
Rot. Bonds7

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 55508959) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID55508959
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCC(OC(=O)CCc1ncc(-c2ccc(F)cc2)o1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C21H17F3N2O4/c1-12(21(28)26-20-15(23)3-2-4-16(20)24)29-19(27)10-9-18-25-11-17(30-18)13-5-7-14(22)8-6-13/h2-8,11-12H,9-10H2,1H3,(H,26,28)
InChIKeyLHRCCXGCOGRIKU-UHFFFAOYSA-N
XLogP4.26
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 46695521
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 46695065
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 18230514
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496197
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55563158
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 18279977
methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42491221
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55509148
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42409075
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 18278082
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 46695283
N-[(2-fluorophenyl)methyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 17493813

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 55508959) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate is CC(OC(=O)CCc1ncc(-c2ccc(F)cc2)o1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is LHRCCXGCOGRIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c1-12(21(28)26-20-15(23)3-2-4-16(20)24)29-19(27)10-9-18-25-11-17(30-18)13-5-7-14(22)8-6-13/h2-8,11-12H,9-10H2,1H3,(H,26,28).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 418.37 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 55508959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).