3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one

C17H12F4N2O3S — CID 59268897

IUPAC3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
SMILESO=C1CC2c3cccc(F)c3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H12F4N2O3S/c18-12-3-1-2-11-13-6-9(24)7-14(16(11)12)23(13)27(25,26)10-4-5-15(22-8-10)17(19,20)21/h1-5,8,13-14H,6-7H2
InChIKeyCWSLMZRBJRTRNH-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.39
Rot. Bonds2

About 3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one

3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one (PubChem CID 59268897) has the molecular formula C17H12F4N2O3S and a molecular weight of 400.35 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-trien-10-one.

Molecular Properties

Compound Name3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
PubChem CID59268897
Molecular FormulaC17H12F4N2O3S
Molecular Weight400.35 g/mol
Exact Mass400.05
IUPAC Name3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
SMILESO=C1CC2c3cccc(F)c3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H12F4N2O3S/c18-12-3-1-2-11-13-6-9(24)7-14(16(11)12)23(13)27(25,26)10-4-5-15(22-8-10)17(19,20)21/h1-5,8,13-14H,6-7H2
InChIKeyCWSLMZRBJRTRNH-UHFFFAOYSA-N
XLogP3.39
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-trien-10-one?
The IUPAC name of 3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one (CID 59268897) is 3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one.
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-trien-10-one?
The canonical SMILES for 3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one is O=C1CC2c3cccc(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-trien-10-one?
The InChIKey is CWSLMZRBJRTRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O3S/c18-12-3-1-2-11-13-6-9(24)7-14(16(11)12)23(13)27(25,26)10-4-5-15(22-8-10)17(19,20)21/h1-5,8,13-14H,6-7H2.
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-trien-10-one?
3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one has a molecular weight of 400.35 g/mol, XLogP of 3.39, 2 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-trien-10-one is sourced from PubChem (CID 59268897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).