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

C25H23F3N4OS — CID 90181743

IUPAC8,11,11-trimethyl-5-phenylsulfanyl-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)c2Sc2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C25H23F3N4OS/c1-24(2)15-32-19-14-31(13-16-9-11-17(12-10-16)25(26,27)28)22(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
InChIKeyDQVDKXSWLNZILP-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.75
Rot. Bonds4

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

8,11,11-trimethyl-5-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 90181743) has the molecular formula C25H23F3N4OS and a molecular weight of 484.55 g/mol. Its IUPAC name is 8,11,11-trimethyl-5-phenylsulfanyl-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 Name8,11,11-trimethyl-5-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID90181743
Molecular FormulaC25H23F3N4OS
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name8,11,11-trimethyl-5-phenylsulfanyl-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)c2Sc2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C25H23F3N4OS/c1-24(2)15-32-19-14-31(13-16-9-11-17(12-10-16)25(26,27)28)22(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
InChIKeyDQVDKXSWLNZILP-UHFFFAOYSA-N
XLogP5.75
TPSA40.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8,11,11-trimethyl-5-phenylsulfanyl-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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Related Compounds

5-Anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 46234592
5-Benzyl-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 46834050
5-(Benzenesulfonyl)-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 46834320
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
8,11-Dimethyl-5-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 46834322
5-(Benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 58446768
5-(Benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 58446769
5-(4-Fluorophenyl)sulfanyl-3,8,12,12-tetramethyl-4-[(4-methylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2,5,9-trien-7-one
CID 58446771
4-[[4-(1,1-Difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 58446775
5-Benzyl-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 58446776
(11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 58446789
(11R)-5-anilino-8-methyl-11-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 89985436

Frequently Asked Questions

What is the IUPAC name of 8,11,11-trimethyl-5-phenylsulfanyl-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 8,11,11-trimethyl-5-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 90181743) is 8,11,11-trimethyl-5-phenylsulfanyl-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 8,11,11-trimethyl-5-phenylsulfanyl-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 8,11,11-trimethyl-5-phenylsulfanyl-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)c2Sc2ccccc2)N2CC(C)(C)N=C12.
What is the InChIKey of 8,11,11-trimethyl-5-phenylsulfanyl-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 DQVDKXSWLNZILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4OS/c1-24(2)15-32-19-14-31(13-16-9-11-17(12-10-16)25(26,27)28)22(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 8,11,11-trimethyl-5-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
8,11,11-trimethyl-5-phenylsulfanyl-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 484.55 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11,11-trimethyl-5-phenylsulfanyl-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 90181743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).