1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C17H11ClF3N3O2S — CID 2795910

IUPAC1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1nc(C(F)(F)F)ccc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H11ClF3N3O2S/c1-9-12(6-7-14(22-9)17(19,20)21)15-23-24-16(26-15)27-8-13(25)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3
InChIKeyYOHSSSUIKRDHCY-UHFFFAOYSA-N
MW413.81 g/mol
LogP5.09
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2795910) has the molecular formula C17H11ClF3N3O2S and a molecular weight of 413.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID2795910
Molecular FormulaC17H11ClF3N3O2S
Molecular Weight413.81 g/mol
Exact Mass413.02
IUPAC Name1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1nc(C(F)(F)F)ccc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H11ClF3N3O2S/c1-9-12(6-7-14(22-9)17(19,20)21)15-23-24-16(26-15)27-8-13(25)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3
InChIKeyYOHSSSUIKRDHCY-UHFFFAOYSA-N
XLogP5.09
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.81
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 2795910) is 1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1nc(C(F)(F)F)ccc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)o1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is YOHSSSUIKRDHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2S/c1-9-12(6-7-14(22-9)17(19,20)21)15-23-24-16(26-15)27-8-13(25)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 413.81 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2795910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).