[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate

C23H24FN3O5 — CID 46608488

IUPAC[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
SMILESCC(OC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H24FN3O5/c1-14(20(29)25-18-11-7-16(8-12-18)23(2,3)4)31-19(28)13-27-22(30)32-21(26-27)15-5-9-17(24)10-6-15/h5-12,14H,13H2,1-4H3,(H,25,29)
InChIKeyGSWISPMALGEELY-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.51
Rot. Bonds6

About [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate

[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate (PubChem CID 46608488) has the molecular formula C23H24FN3O5 and a molecular weight of 441.46 g/mol. Its IUPAC name is [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate.

Molecular Properties

Compound Name[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
PubChem CID46608488
Molecular FormulaC23H24FN3O5
Molecular Weight441.46 g/mol
Exact Mass441.17
IUPAC Name[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
SMILESCC(OC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O)C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H24FN3O5/c1-14(20(29)25-18-11-7-16(8-12-18)23(2,3)4)31-19(28)13-27-22(30)32-21(26-27)15-5-9-17(24)10-6-15/h5-12,14H,13H2,1-4H3,(H,25,29)
InChIKeyGSWISPMALGEELY-UHFFFAOYSA-N
XLogP3.51
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 46625086
[1-(tert-butylamino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 55423726
[(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-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 46678571
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 16575644
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835702
N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 9040319
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971216
(3,3-dimethyl-2-oxobutyl) 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 35178094
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971164
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971304
4-[[2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 27040218

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The IUPAC name of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate (CID 46608488) is [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate.
What is the SMILES notation for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The canonical SMILES for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate is CC(OC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O)C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
The InChIKey is GSWISPMALGEELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5/c1-14(20(29)25-18-11-7-16(8-12-18)23(2,3)4)31-19(28)13-27-22(30)32-21(26-27)15-5-9-17(24)10-6-15/h5-12,14H,13H2,1-4H3,(H,25,29).
What are the key properties of [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate?
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate has a molecular weight of 441.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate is sourced from PubChem (CID 46608488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).