6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C36H40F3N5O5S — CID 163243166

IUPAC6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1nc2cc(c1C(F)(F)F)OCC(CC(C)(C)C)N(Cc1ncc(OC(C)C)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C36H40F3N5O5S/c1-21(2)49-26-17-40-30(41-18-26)19-44-25(16-35(5,6)7)20-48-28-15-29(43-50(46,47)27-13-9-12-24(14-27)34(44)45)42-33(32(28)36(37,38)39)31-22(3)10-8-11-23(31)4/h8-15,17-18,21,25H,16,19-20H2,1-7H3,(H,42,43)
InChIKeyGGWRWMYYSTZQGF-UHFFFAOYSA-N
MW711.81 g/mol
LogP7.60
Rot. Bonds6

About 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 163243166) has the molecular formula C36H40F3N5O5S and a molecular weight of 711.81 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

Compound Name6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
PubChem CID163243166
Molecular FormulaC36H40F3N5O5S
Molecular Weight711.81 g/mol
Exact Mass711.27
IUPAC Name6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1nc2cc(c1C(F)(F)F)OCC(CC(C)(C)C)N(Cc1ncc(OC(C)C)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C36H40F3N5O5S/c1-21(2)49-26-17-40-30(41-18-26)19-44-25(16-35(5,6)7)20-48-28-15-29(43-50(46,47)27-13-9-12-24(14-27)34(44)45)42-33(32(28)36(37,38)39)31-22(3)10-8-11-23(31)4/h8-15,17-18,21,25H,16,19-20H2,1-7H3,(H,42,43)
InChIKeyGGWRWMYYSTZQGF-UHFFFAOYSA-N
XLogP7.60
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.81
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one 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 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The IUPAC name of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 163243166) is 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.
What is the SMILES notation for 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The canonical SMILES for 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1nc2cc(c1C(F)(F)F)OCC(CC(C)(C)C)N(Cc1ncc(OC(C)C)cn1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The InChIKey is GGWRWMYYSTZQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N5O5S/c1-21(2)49-26-17-40-30(41-18-26)19-44-25(16-35(5,6)7)20-48-28-15-29(43-50(46,47)27-13-9-12-24(14-27)34(44)45)42-33(32(28)36(37,38)39)31-22(3)10-8-11-23(31)4/h8-15,17-18,21,25H,16,19-20H2,1-7H3,(H,42,43).
What are the key properties of 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 711.81 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-7-(trifluoromethyl)-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 163243166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).