5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C25H23F3N4O2S — CID 46834321

IUPAC5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(cn(Cc3ccc(C(F)(F)F)cc3)c2S(=O)c2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C25H23F3N4O2S/c1-24(2)15-32-19-14-31(13-16-9-11-17(12-10-16)25(26,27)28)22(35(34)18-7-5-4-6-8-18)20(19)21(33)30(3)23(32)29-24/h4-12,14H,13,15H2,1-3H3
InChIKeyGWYNOZFNPGDIIF-UHFFFAOYSA-N
MW500.55 g/mol
LogP4.76
Rot. Bonds4

About 5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 46834321) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID46834321
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(cn(Cc3ccc(C(F)(F)F)cc3)c2S(=O)c2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C25H23F3N4O2S/c1-24(2)15-32-19-14-31(13-16-9-11-17(12-10-16)25(26,27)28)22(35(34)18-7-5-4-6-8-18)20(19)21(33)30(3)23(32)29-24/h4-12,14H,13,15H2,1-3H3
InChIKeyGWYNOZFNPGDIIF-UHFFFAOYSA-N
XLogP4.76
TPSA57.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of 5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 46834321) is 5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for 5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for 5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CN1C(=O)c2c(cn(Cc3ccc(C(F)(F)F)cc3)c2S(=O)c2ccccc2)N2CC(C)(C)N=C12.
What is the InChIKey of 5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is GWYNOZFNPGDIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-24(2)15-32-19-14-31(13-16-9-11-17(12-10-16)25(26,27)28)22(35(34)18-7-5-4-6-8-18)20(19)21(33)30(3)23(32)29-24/h4-12,14H,13,15H2,1-3H3.
What are the key properties of 5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 500.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 46834321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).