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

C25H20F3N3O5S — CID 167952540

IUPAC[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCC(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)OC(c1ccccc1)c1nc(-c2ccccc2)no1
InChIInChI=1S/C25H20F3N3O5S/c1-16(31-37(33,34)20-15-9-8-14-19(20)25(26,27)28)24(32)35-21(17-10-4-2-5-11-17)23-29-22(30-36-23)18-12-6-3-7-13-18/h2-16,21,31H,1H3
InChIKeyAKSTZTZEDQYNAD-UHFFFAOYSA-N
MW531.51 g/mol
LogP4.76
Rot. Bonds8

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

[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 167952540) has the molecular formula C25H20F3N3O5S and a molecular weight of 531.51 g/mol. Its IUPAC name is [phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID167952540
Molecular FormulaC25H20F3N3O5S
Molecular Weight531.51 g/mol
Exact Mass531.11
IUPAC Name[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCC(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)OC(c1ccccc1)c1nc(-c2ccccc2)no1
InChIInChI=1S/C25H20F3N3O5S/c1-16(31-37(33,34)20-15-9-8-14-19(20)25(26,27)28)24(32)35-21(17-10-4-2-5-11-17)23-29-22(30-36-23)18-12-6-3-7-13-18/h2-16,21,31H,1H3
InChIKeyAKSTZTZEDQYNAD-UHFFFAOYSA-N
XLogP4.76
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzhydryl-2-(trifluoromethyl)benzenesulfonamide
CID 2568637
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915
N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 120864112
(2S)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 35568353
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 30132868
2,2-dimethyl-N-[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 7449710
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55939073
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 9475068
1-phenyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-ol
CID 104847315
(2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55936658
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345367

Frequently Asked Questions

What is the IUPAC name of [phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of [phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 167952540) is [phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for [phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for [phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate is CC(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)OC(c1ccccc1)c1nc(-c2ccccc2)no1.
What is the InChIKey of [phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is AKSTZTZEDQYNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O5S/c1-16(31-37(33,34)20-15-9-8-14-19(20)25(26,27)28)24(32)35-21(17-10-4-2-5-11-17)23-29-22(30-36-23)18-12-6-3-7-13-18/h2-16,21,31H,1H3.
What are the key properties of [phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
[phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 531.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl] 2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 167952540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).