[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

C21H18F3N3O5 — CID 55497216

IUPAC[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OC(C)C(=O)Nc3ccccc3C(F)(F)F)cc2)no1
InChIInChI=1S/C21H18F3N3O5/c1-12(19(28)26-17-6-4-3-5-16(17)21(22,23)24)31-20(29)14-7-9-15(10-8-14)30-11-18-25-13(2)32-27-18/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyKTGXAENPORBCQV-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.16
Rot. Bonds7

About [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (PubChem CID 55497216) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
PubChem CID55497216
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OC(C)C(=O)Nc3ccccc3C(F)(F)F)cc2)no1
InChIInChI=1S/C21H18F3N3O5/c1-12(19(28)26-17-6-4-3-5-16(17)21(22,23)24)31-20(29)14-7-9-15(10-8-14)30-11-18-25-13(2)32-27-18/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyKTGXAENPORBCQV-UHFFFAOYSA-N
XLogP4.16
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55497297
[(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-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55475355
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 46692322
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 42392819
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382770
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 18158149
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 42393291
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 42932632
[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
N-ethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 47137708
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate (CID 55497216) is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate.
What is the SMILES notation for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The canonical SMILES for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is Cc1nc(COc2ccc(C(=O)OC(C)C(=O)Nc3ccccc3C(F)(F)F)cc2)no1.
What is the InChIKey of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
The InChIKey is KTGXAENPORBCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5/c1-12(19(28)26-17-6-4-3-5-16(17)21(22,23)24)31-20(29)14-7-9-15(10-8-14)30-11-18-25-13(2)32-27-18/h3-10,12H,11H2,1-2H3,(H,26,28).
What are the key properties of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate?
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate has a molecular weight of 449.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate is sourced from PubChem (CID 55497216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).