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

C17H14F4N2O3S — CID 91294863

IUPAC3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2CC(O)CC1c1c(F)cccc12
InChIInChI=1S/C17H14F4N2O3S/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/h1-5,8-9,13-14,24H,6-7H2
InChIKeyFMGXHFQGEYMXSE-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.18
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-ol

3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-ol (PubChem CID 91294863) has the molecular formula C17H14F4N2O3S and a molecular weight of 402.37 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-ol.

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-ol
PubChem CID91294863
Molecular FormulaC17H14F4N2O3S
Molecular Weight402.37 g/mol
Exact Mass402.07
IUPAC Name3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2CC(O)CC1c1c(F)cccc12
InChIInChI=1S/C17H14F4N2O3S/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/h1-5,8-9,13-14,24H,6-7H2
InChIKeyFMGXHFQGEYMXSE-UHFFFAOYSA-N
XLogP3.18
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-[2-(4-Fluorophenyl)-4-(hydroxymethyl)cyclopenten-1-yl]pyridine-3-sulfonamide
CID 22917252
[3-Fluoro-12-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane
CID 59268860
(11R)-3-fluoro-11-hydroxy-12-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
CID 59268870
[6-Fluoro-12-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraen-10-yl]oxy-trimethylsilane
CID 59268879
3-Fluoro-12-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
CID 59268897
(9S)-3-fluoro-9-hydroxy-12-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
CID 59268911
[8-Fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-yl]oxy-trimethylsilane
CID 67303336
[2-(2-fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3,6-dihydro-2H-pyridin-4-yl]oxy-trimethylsilane
CID 70232462
3-Fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene
CID 91228408
6-Fluoro-10-hydroxy-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
CID 91261546
6-Fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene
CID 91287675
(7R)-10-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,15-diazatetracyclo[6.6.1.02,6.09,14]pentadeca-2,5,9(14),10,12-pentaen-7-ol
CID 117766678

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-ol?
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-ol (CID 91294863) is 3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-ol.
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-ol?
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-ol is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2CC(O)CC1c1c(F)cccc12.
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-ol?
The InChIKey is FMGXHFQGEYMXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O3S/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/h1-5,8-9,13-14,24H,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-ol?
3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-ol has a molecular weight of 402.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 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-ol is sourced from PubChem (CID 91294863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).