[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C18H15F3N4O3S — CID 55486110

IUPAC[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1
InChIInChI=1S/C18H15F3N4O3S/c1-10-6-11(2)23-17(22-10)29-9-15(26)27-8-14-24-16(25-28-14)12-4-3-5-13(7-12)18(19,20)21/h3-7H,8-9H2,1-2H3
InChIKeyZWHBOIRHNZLTDO-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.00
Rot. Bonds6

About [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 55486110) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID55486110
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1
InChIInChI=1S/C18H15F3N4O3S/c1-10-6-11(2)23-17(22-10)29-9-15(26)27-8-14-24-16(25-28-14)12-4-3-5-13(7-12)18(19,20)21/h3-7H,8-9H2,1-2H3
InChIKeyZWHBOIRHNZLTDO-UHFFFAOYSA-N
XLogP4.00
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8550796
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 18271851
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate
CID 46856565
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46508077
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
CID 46856576
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate
CID 55494441
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55995494
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 155949066
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrothiophene-2-carboxylate
CID 55498856
ethyl 1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylate
CID 55486767
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate
CID 29419408

Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 55486110) is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1.
What is the InChIKey of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is ZWHBOIRHNZLTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c1-10-6-11(2)23-17(22-10)29-9-15(26)27-8-14-24-16(25-28-14)12-4-3-5-13(7-12)18(19,20)21/h3-7H,8-9H2,1-2H3.
What are the key properties of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 424.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 55486110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).