(11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide

C12H14F3N3O2S — CID 146399175

IUPAC(11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide
SMILESO=S1(=O)NC[C@H]2CCCCN2c2ncc(C(F)(F)F)cc21
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)8-5-10-11(16-6-8)18-4-2-1-3-9(18)7-17-21(10,19)20/h5-6,9,17H,1-4,7H2/t9-/m1/s1
InChIKeyQWKXTGTVYBTHOU-SECBINFHSA-N
MW321.32 g/mol
LogP1.75
Rot. Bonds

About (11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide

(11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide (PubChem CID 146399175) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is (11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide.

Molecular Properties

Compound Name(11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide
PubChem CID146399175
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name(11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide
SMILESO=S1(=O)NC[C@H]2CCCCN2c2ncc(C(F)(F)F)cc21
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)8-5-10-11(16-6-8)18-4-2-1-3-9(18)7-17-21(10,19)20/h5-6,9,17H,1-4,7H2/t9-/m1/s1
InChIKeyQWKXTGTVYBTHOU-SECBINFHSA-N
XLogP1.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide with MolForge

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Related Compounds

8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
CID 146372302
(11S)-5-isocyano-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane
CID 167669537
(11S)-5-chloro-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide;methane
CID 159552987
1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
CID 167173912
tert-butyl 8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 175961776
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110208974
5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173548
6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide
CID 146413332
5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide
CID 146412665
3-chloro-2-[2-(2-chloroethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 63392201
5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167192451
5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 71176447

Frequently Asked Questions

What is the IUPAC name of (11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide?
The IUPAC name of (11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide (CID 146399175) is (11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide.
What is the SMILES notation for (11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide?
The canonical SMILES for (11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide is O=S1(=O)NC[C@H]2CCCCN2c2ncc(C(F)(F)F)cc21.
What is the InChIKey of (11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide?
The InChIKey is QWKXTGTVYBTHOU-SECBINFHSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-5-10-11(16-6-8)18-4-2-1-3-9(18)7-17-21(10,19)20/h5-6,9,17H,1-4,7H2/t9-/m1/s1.
What are the key properties of (11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide?
(11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide has a molecular weight of 321.32 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide is sourced from PubChem (CID 146399175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).