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

C24H21F9N4O5S — CID 162726852

IUPACethane;2-[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.CC
InChIInChI=1S/C22H15F9N4O5S.C2H6/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;1-2/h2,4-8,10H,1,3,9,11H2;1-2H3
InChIKeyMSYIAFIEFJZVHU-UHFFFAOYSA-N
MW648.50 g/mol
LogP8.57
Rot. Bonds11

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

ethane;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 162726852) has the molecular formula C24H21F9N4O5S and a molecular weight of 648.50 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID162726852
Molecular FormulaC24H21F9N4O5S
Molecular Weight648.50 g/mol
Exact Mass648.11
IUPAC Nameethane;2-[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.CC
InChIInChI=1S/C22H15F9N4O5S.C2H6/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;1-2/h2,4-8,10H,1,3,9,11H2;1-2H3
InChIKeyMSYIAFIEFJZVHU-UHFFFAOYSA-N
XLogP8.57
TPSA113.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.50
LogP ≤ 58.57
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 ethane;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 ethane;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 162726852) is ethane;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 ethane;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 ethane;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.CC.
What is the InChIKey of ethane;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 MSYIAFIEFJZVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F9N4O5S.C2H6/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;1-2/h2,4-8,10H,1,3,9,11H2;1-2H3.
What are the key properties of ethane;2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazole?
ethane;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 648.50 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 162726852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).