4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C21H21F3N4S — CID 171071058

IUPAC4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1sc2c(c1C)C(c1ccc(C(C)C)cc1)=NC(C(F)(F)F)c1nnc(C)n1-2
InChIInChI=1S/C21H21F3N4S/c1-10(2)14-6-8-15(9-7-14)17-16-11(3)12(4)29-20(16)28-13(5)26-27-19(28)18(25-17)21(22,23)24/h6-10,18H,1-5H3
InChIKeyZOTMEWOJTGYQNW-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.83
Rot. Bonds2

About 4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 171071058) has the molecular formula C21H21F3N4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID171071058
Molecular FormulaC21H21F3N4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1sc2c(c1C)C(c1ccc(C(C)C)cc1)=NC(C(F)(F)F)c1nnc(C)n1-2
InChIInChI=1S/C21H21F3N4S/c1-10(2)14-6-8-15(9-7-14)17-16-11(3)12(4)29-20(16)28-13(5)26-27-19(28)18(25-17)21(22,23)24/h6-10,18H,1-5H3
InChIKeyZOTMEWOJTGYQNW-UHFFFAOYSA-N
XLogP5.83
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 171071058) is 4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1sc2c(c1C)C(c1ccc(C(C)C)cc1)=NC(C(F)(F)F)c1nnc(C)n1-2.
What is the InChIKey of 4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is ZOTMEWOJTGYQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4S/c1-10(2)14-6-8-15(9-7-14)17-16-11(3)12(4)29-20(16)28-13(5)26-27-19(28)18(25-17)21(22,23)24/h6-10,18H,1-5H3.
What are the key properties of 4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 418.49 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-9-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 171071058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).