methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate

C21H19F4N3O5S — CID 68577819

IUPACmethyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate
SMILESCCc1cc(-c2noc(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1S(=O)(=O)NCCC(=O)OC
InChIInChI=1S/C21H19F4N3O5S/c1-3-12-10-13(5-7-17(12)34(30,31)26-9-8-18(29)32-2)19-27-20(33-28-19)14-4-6-16(22)15(11-14)21(23,24)25/h4-7,10-11,26H,3,8-9H2,1-2H3
InChIKeyDGPKAXDJBCFQIM-UHFFFAOYSA-N
MW501.46 g/mol
LogP3.97
Rot. Bonds8

About methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate

methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate (PubChem CID 68577819) has the molecular formula C21H19F4N3O5S and a molecular weight of 501.46 g/mol. Its IUPAC name is methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate
PubChem CID68577819
Molecular FormulaC21H19F4N3O5S
Molecular Weight501.46 g/mol
Exact Mass501.10
IUPAC Namemethyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate
SMILESCCc1cc(-c2noc(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1S(=O)(=O)NCCC(=O)OC
InChIInChI=1S/C21H19F4N3O5S/c1-3-12-10-13(5-7-17(12)34(30,31)26-9-8-18(29)32-2)19-27-20(33-28-19)14-4-6-16(22)15(11-14)21(23,24)25/h4-7,10-11,26H,3,8-9H2,1-2H3
InChIKeyDGPKAXDJBCFQIM-UHFFFAOYSA-N
XLogP3.97
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
CID 87503260
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate
CID 87503188
methyl 3-[[4-[5-(1-ethyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate
CID 66997610
methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 67528801
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 24686770
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylbutanoic acid
CID 123463426
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 29494232
methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate
CID 143783905
2-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-2-methylpropanoic acid
CID 56601174
methyl 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 60639552
N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-3-(propylsulfamoyl)benzamide
CID 28557870

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate (CID 68577819) is methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate is CCc1cc(-c2noc(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1S(=O)(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate?
The InChIKey is DGPKAXDJBCFQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O5S/c1-3-12-10-13(5-7-17(12)34(30,31)26-9-8-18(29)32-2)19-27-20(33-28-19)14-4-6-16(22)15(11-14)21(23,24)25/h4-7,10-11,26H,3,8-9H2,1-2H3.
What are the key properties of methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate?
methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate has a molecular weight of 501.46 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-ethyl-4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 68577819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).