[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate

C20H18F3N3O5S — CID 55529908

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)S(C)(=O)=O
InChIInChI=1S/C20H18F3N3O5S/c1-13-5-3-4-6-16(13)26(32(2,28)29)11-18(27)30-12-17-24-19(25-31-17)14-7-9-15(10-8-14)20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyOEWPXUZMKRKREW-UHFFFAOYSA-N
MW469.44 g/mol
LogP3.57
Rot. Bonds7

About [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate (PubChem CID 55529908) has the molecular formula C20H18F3N3O5S and a molecular weight of 469.44 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
PubChem CID55529908
Molecular FormulaC20H18F3N3O5S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)S(C)(=O)=O
InChIInChI=1S/C20H18F3N3O5S/c1-13-5-3-4-6-16(13)26(32(2,28)29)11-18(27)30-12-17-24-19(25-31-17)14-7-9-15(10-8-14)20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyOEWPXUZMKRKREW-UHFFFAOYSA-N
XLogP3.57
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)acetate
CID 46517032
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46516721
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
CID 32740004
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55529702
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 32738664
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55529352
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
CID 55999350
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,6-difluorobenzoate
CID 32763458
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(trifluoromethyl)benzoate
CID 46519572
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 46516392
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 46516374

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate (CID 55529908) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate is Cc1ccccc1N(CC(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)S(C)(=O)=O.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is OEWPXUZMKRKREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5S/c1-13-5-3-4-6-16(13)26(32(2,28)29)11-18(27)30-12-17-24-19(25-31-17)14-7-9-15(10-8-14)20(21,22)23/h3-10H,11-12H2,1-2H3.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 469.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 55529908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).