[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

C21H20FN3O5 — CID 46692322

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OC(C)C(=O)NCc3ccc(F)cc3)cc2)no1
InChIInChI=1S/C21H20FN3O5/c1-13(20(26)23-11-15-3-7-17(22)8-4-15)29-21(27)16-5-9-18(10-6-16)28-12-19-24-14(2)30-25-19/h3-10,13H,11-12H2,1-2H3,(H,23,26)
InChIKeyYXYAFKDSMHVWHM-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.96
Rot. Bonds8

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (PubChem CID 46692322) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
PubChem CID46692322
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OC(C)C(=O)NCc3ccc(F)cc3)cc2)no1
InChIInChI=1S/C21H20FN3O5/c1-13(20(26)23-11-15-3-7-17(22)8-4-15)29-21(27)16-5-9-18(10-6-16)28-12-19-24-14(2)30-25-19/h3-10,13H,11-12H2,1-2H3,(H,23,26)
InChIKeyYXYAFKDSMHVWHM-UHFFFAOYSA-N
XLogP2.96
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55475355
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 42392819
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55497216
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55497297
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 55419449
[(2R)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 42393276
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 46692355
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 8731678
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387280
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7284211
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999406

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (CID 46692322) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is Cc1nc(COc2ccc(C(=O)OC(C)C(=O)NCc3ccc(F)cc3)cc2)no1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The InChIKey is YXYAFKDSMHVWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-13(20(26)23-11-15-3-7-17(22)8-4-15)29-21(27)16-5-9-18(10-6-16)28-12-19-24-14(2)30-25-19/h3-10,13H,11-12H2,1-2H3,(H,23,26).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate has a molecular weight of 413.41 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is sourced from PubChem (CID 46692322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).