2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C17H11F6N3O2S — CID 2746465

IUPAC2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)(F)COc1ccc(-c2nnc(SCc3ccccc3C(F)(F)F)o2)cn1
InChIInChI=1S/C17H11F6N3O2S/c18-16(19,20)9-27-13-6-5-10(7-24-13)14-25-26-15(28-14)29-8-11-3-1-2-4-12(11)17(21,22)23/h1-7H,8-9H2
InChIKeyQTYTXUPEGCQQBD-UHFFFAOYSA-N
MW435.35 g/mol
LogP5.38
Rot. Bonds6

About 2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 2746465) has the molecular formula C17H11F6N3O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID2746465
Molecular FormulaC17H11F6N3O2S
Molecular Weight435.35 g/mol
Exact Mass435.05
IUPAC Name2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)(F)COc1ccc(-c2nnc(SCc3ccccc3C(F)(F)F)o2)cn1
InChIInChI=1S/C17H11F6N3O2S/c18-16(19,20)9-27-13-6-5-10(7-24-13)14-25-26-15(28-14)29-8-11-3-1-2-4-12(11)17(21,22)23/h1-7H,8-9H2
InChIKeyQTYTXUPEGCQQBD-UHFFFAOYSA-N
XLogP5.38
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 2746465) is 2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is FC(F)(F)COc1ccc(-c2nnc(SCc3ccccc3C(F)(F)F)o2)cn1.
What is the InChIKey of 2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is QTYTXUPEGCQQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3O2S/c18-16(19,20)9-27-13-6-5-10(7-24-13)14-25-26-15(28-14)29-8-11-3-1-2-4-12(11)17(21,22)23/h1-7H,8-9H2.
What are the key properties of 2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 435.35 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2746465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).