2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole

C22H15F9N4O5S — CID 162726669

IUPAC2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole
SMILESC=CCCC(OCc1ccccc1)(c1nnc(-c2nc(OSC(F)(F)F)c(C(F)(F)F)cc2[N+](=O)[O-])o1)C(F)(F)F
InChIInChI=1S/C22H15F9N4O5S/c1-2-3-9-19(21(26,27)28,38-11-12-7-5-4-6-8-12)18-34-33-17(39-18)15-14(35(36)37)10-13(20(23,24)25)16(32-15)40-41-22(29,30)31/h2,4-8,10H,1,3,9,11H2
InChIKeyGVTKXUCREPXSFF-UHFFFAOYSA-N
MW618.43 g/mol
LogP7.55
Rot. Bonds11

About 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole

2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole (PubChem CID 162726669) has the molecular formula C22H15F9N4O5S and a molecular weight of 618.43 g/mol. Its IUPAC name is 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole
PubChem CID162726669
Molecular FormulaC22H15F9N4O5S
Molecular Weight618.43 g/mol
Exact Mass618.06
IUPAC Name2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole
SMILESC=CCCC(OCc1ccccc1)(c1nnc(-c2nc(OSC(F)(F)F)c(C(F)(F)F)cc2[N+](=O)[O-])o1)C(F)(F)F
InChIInChI=1S/C22H15F9N4O5S/c1-2-3-9-19(21(26,27)28,38-11-12-7-5-4-6-8-12)18-34-33-17(39-18)15-14(35(36)37)10-13(20(23,24)25)16(32-15)40-41-22(29,30)31/h2,4-8,10H,1,3,9,11H2
InChIKeyGVTKXUCREPXSFF-UHFFFAOYSA-N
XLogP7.55
TPSA113.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.43
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole (CID 162726669) is 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole is C=CCCC(OCc1ccccc1)(c1nnc(-c2nc(OSC(F)(F)F)c(C(F)(F)F)cc2[N+](=O)[O-])o1)C(F)(F)F.
What is the InChIKey of 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole?
The InChIKey is GVTKXUCREPXSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F9N4O5S/c1-2-3-9-19(21(26,27)28,38-11-12-7-5-4-6-8-12)18-34-33-17(39-18)15-14(35(36)37)10-13(20(23,24)25)16(32-15)40-41-22(29,30)31/h2,4-8,10H,1,3,9,11H2.
What are the key properties of 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole?
2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole has a molecular weight of 618.43 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 162726669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).