3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole

C16H11F5N4O3S — CID 46518658

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(CSc3nccc(C(F)(F)F)n3)n2)ccc1OC(F)F
InChIInChI=1S/C16H11F5N4O3S/c1-26-10-6-8(2-3-9(10)27-14(17)18)13-24-12(28-25-13)7-29-15-22-5-4-11(23-15)16(19,20)21/h2-6,14H,7H2,1H3
InChIKeyROTAZSBALGZUTF-UHFFFAOYSA-N
MW434.35 g/mol
LogP4.45
Rot. Bonds7

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 46518658) has the molecular formula C16H11F5N4O3S and a molecular weight of 434.35 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID46518658
Molecular FormulaC16H11F5N4O3S
Molecular Weight434.35 g/mol
Exact Mass434.05
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(CSc3nccc(C(F)(F)F)n3)n2)ccc1OC(F)F
InChIInChI=1S/C16H11F5N4O3S/c1-26-10-6-8(2-3-9(10)27-14(17)18)13-24-12(28-25-13)7-29-15-22-5-4-11(23-15)16(19,20)21/h2-6,14H,7H2,1H3
InChIKeyROTAZSBALGZUTF-UHFFFAOYSA-N
XLogP4.45
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55866517
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46810781
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46810614
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 46543167
3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 120835627
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817377
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)propan-1-amine
CID 112802176

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 46518658) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole is COc1cc(-c2noc(CSc3nccc(C(F)(F)F)n3)n2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is ROTAZSBALGZUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4O3S/c1-26-10-6-8(2-3-9(10)27-14(17)18)13-24-12(28-25-13)7-29-15-22-5-4-11(23-15)16(19,20)21/h2-6,14H,7H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 434.35 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46518658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).