[3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane

C20H20F4N2O3SSi — CID 59268860

About [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane

[3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane (PubChem CID 59268860) has the molecular formula C20H20F4N2O3SSi and a molecular weight of 472.54 g/mol. Its IUPAC name is [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane.

Molecular Properties

• Compound Name: [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane
• PubChem CID: 59268860
• Molecular Formula: C20H20F4N2O3SSi
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.09
• IUPAC Name: [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane
• SMILES: C[Si](C)(C)OC1=CC2c3cccc(F)c3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C20H20F4N2O3SSi/c1-31(2,3)29-12-9-16-14-5-4-6-15(21)19(14)17(10-12)26(16)30(27,28)13-7-8-18(25-11-13)20(22,23)24/h4-9,11,16-17H,10H2,1-3H3
• InChIKey: QEARFNWHSPQGNY-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 59.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane?

The IUPAC name of [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane (CID 59268860) is [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane.

What is the SMILES notation for [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane?

The canonical SMILES for [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane is C[Si](C)(C)OC1=CC2c3cccc(F)c3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane?

The InChIKey is QEARFNWHSPQGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O3SSi/c1-31(2,3)29-12-9-16-14-5-4-6-15(21)19(14)17(10-12)26(16)30(27,28)13-7-8-18(25-11-13)20(22,23)24/h4-9,11,16-17H,10H2,1-3H3.

What are the key properties of [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane?

[3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane has a molecular weight of 472.54 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane is sourced from PubChem (CID 59268860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).