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

C21H13F9N4O5S — CID 162726575

IUPAC2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl)-1,3,4-oxadiazole
SMILESC=CCC(OCc1ccccc1)(c1nnc(-c2nc(OSC(F)(F)F)c(C(F)(F)F)cc2[N+](=O)[O-])o1)C(F)(F)F
InChIInChI=1S/C21H13F9N4O5S/c1-2-8-18(20(25,26)27,37-10-11-6-4-3-5-7-11)17-33-32-16(38-17)14-13(34(35)36)9-12(19(22,23)24)15(31-14)39-40-21(28,29)30/h2-7,9H,1,8,10H2
InChIKeyPCUHOHYHFGGPKI-UHFFFAOYSA-N
MW604.41 g/mol
LogP7.16
Rot. Bonds10

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

2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl)-1,3,4-oxadiazole (PubChem CID 162726575) has the molecular formula C21H13F9N4O5S and a molecular weight of 604.41 g/mol. Its IUPAC name is 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxypent-4-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-phenylmethoxypent-4-en-2-yl)-1,3,4-oxadiazole
PubChem CID162726575
Molecular FormulaC21H13F9N4O5S
Molecular Weight604.41 g/mol
Exact Mass604.05
IUPAC Name2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl)-1,3,4-oxadiazole
SMILESC=CCC(OCc1ccccc1)(c1nnc(-c2nc(OSC(F)(F)F)c(C(F)(F)F)cc2[N+](=O)[O-])o1)C(F)(F)F
InChIInChI=1S/C21H13F9N4O5S/c1-2-8-18(20(25,26)27,37-10-11-6-4-3-5-7-11)17-33-32-16(38-17)14-13(34(35)36)9-12(19(22,23)24)15(31-14)39-40-21(28,29)30/h2-7,9H,1,8,10H2
InChIKeyPCUHOHYHFGGPKI-UHFFFAOYSA-N
XLogP7.16
TPSA113.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.41
LogP ≤ 57.16
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-phenylmethoxypent-4-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-phenylmethoxypent-4-en-2-yl)-1,3,4-oxadiazole (CID 162726575) is 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxypent-4-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-phenylmethoxypent-4-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-phenylmethoxypent-4-en-2-yl)-1,3,4-oxadiazole is C=CCC(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-phenylmethoxypent-4-en-2-yl)-1,3,4-oxadiazole?
The InChIKey is PCUHOHYHFGGPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F9N4O5S/c1-2-8-18(20(25,26)27,37-10-11-6-4-3-5-7-11)17-33-32-16(38-17)14-13(34(35)36)9-12(19(22,23)24)15(31-14)39-40-21(28,29)30/h2-7,9H,1,8,10H2.
What are the key properties of 2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl)-1,3,4-oxadiazole?
2-[3-nitro-5-(trifluoromethyl)-6-(trifluoromethylsulfanyloxy)-2-pyridinyl]-5-(1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl)-1,3,4-oxadiazole has a molecular weight of 604.41 g/mol, XLogP of 7.16, 10 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-phenylmethoxypent-4-en-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 162726575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).