[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate

C20H18FN3O5 — CID 16575644

IUPAC[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
SMILESCCC(OC(=O)Cn1nc(-c2ccccc2)oc1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O5/c1-2-16(18(26)22-15-10-8-14(21)9-11-15)28-17(25)12-24-20(27)29-19(23-24)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,22,26)
InChIKeyZJEBCCIUVJSHJB-UHFFFAOYSA-N
MW399.38 g/mol
LogP2.60
Rot. Bonds7

About [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate

[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate (PubChem CID 16575644) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
PubChem CID16575644
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
SMILESCCC(OC(=O)Cn1nc(-c2ccccc2)oc1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O5/c1-2-16(18(26)22-15-10-8-14(21)9-11-15)28-17(25)12-24-20(27)29-19(23-24)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,22,26)
InChIKeyZJEBCCIUVJSHJB-UHFFFAOYSA-N
XLogP2.60
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 30261779
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 46608488
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 46625086
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835702
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(benzotriazol-1-yl)acetate
CID 18277794
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 16601927
N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 9040319
[1-(tert-butylamino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 55423726
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971164
[2-(4-ethylanilino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7577738
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971304
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7721630

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate (CID 16575644) is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate is CCC(OC(=O)Cn1nc(-c2ccccc2)oc1=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The InChIKey is ZJEBCCIUVJSHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5/c1-2-16(18(26)22-15-10-8-14(21)9-11-15)28-17(25)12-24-20(27)29-19(23-24)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,22,26).
What are the key properties of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate has a molecular weight of 399.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate is sourced from PubChem (CID 16575644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).