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

C24H21F3N4OS — CID 46834322

IUPAC8,11-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
SMILESCC1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(F)(F)F)cc2)c1Sc1ccccc1
InChIInChI=1S/C24H21F3N4OS/c1-15-12-31-19-14-30(13-16-8-10-17(11-9-16)24(25,26)27)22(33-18-6-4-3-5-7-18)20(19)21(32)29(2)23(31)28-15/h3-11,14-15H,12-13H2,1-2H3
InChIKeyIWLVLMIEADPBMZ-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.36
Rot. Bonds4

About 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

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 (PubChem CID 46834322) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,11-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
PubChem CID46834322
Molecular FormulaC24H21F3N4OS
Molecular Weight470.52 g/mol
Exact Mass470.14
IUPAC Name8,11-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
SMILESCC1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(F)(F)F)cc2)c1Sc1ccccc1
InChIInChI=1S/C24H21F3N4OS/c1-15-12-31-19-14-30(13-16-8-10-17(11-9-16)24(25,26)27)22(33-18-6-4-3-5-7-18)20(19)21(32)29(2)23(31)28-15/h3-11,14-15H,12-13H2,1-2H3
InChIKeyIWLVLMIEADPBMZ-UHFFFAOYSA-N
XLogP5.36
TPSA40.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(F)(F)F)cc2)c1Sc1ccccc1.
What is the InChIKey of 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?
The InChIKey is IWLVLMIEADPBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c1-15-12-31-19-14-30(13-16-8-10-17(11-9-16)24(25,26)27)22(33-18-6-4-3-5-7-18)20(19)21(32)29(2)23(31)28-15/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 470.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46834322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).