(11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C33H33BrF3N5O4S — CID 171464941

IUPAC(11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(Br)cc1C(F)(F)F)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C33H33BrF3N5O4S/c1-19-8-6-9-20(2)29(19)26-14-28-40-31(39-26)41-47(44,45)24-11-7-10-21(12-24)30(43)42(23(18-46-28)15-32(3,4)5)17-27-25(33(35,36)37)13-22(34)16-38-27/h6-14,16,23H,15,17-18H2,1-5H3,(H,39,40,41)/t23-/m1/s1
InChIKeyKCODSWJODJOLRK-HSZRJFAPSA-N
MW732.62 g/mol
LogP7.58
Rot. Bonds4

About (11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

(11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (PubChem CID 171464941) has the molecular formula C33H33BrF3N5O4S and a molecular weight of 732.62 g/mol. Its IUPAC name is (11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.

Molecular Properties

Compound Name(11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
PubChem CID171464941
Molecular FormulaC33H33BrF3N5O4S
Molecular Weight732.62 g/mol
Exact Mass731.14
IUPAC Name(11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(Br)cc1C(F)(F)F)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C33H33BrF3N5O4S/c1-19-8-6-9-20(2)29(19)26-14-28-40-31(39-26)41-47(44,45)24-11-7-10-21(12-24)30(43)42(23(18-46-28)15-32(3,4)5)17-27-25(33(35,36)37)13-22(34)16-38-27/h6-14,16,23H,15,17-18H2,1-5H3,(H,39,40,41)/t23-/m1/s1
InChIKeyKCODSWJODJOLRK-HSZRJFAPSA-N
XLogP7.58
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.62
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[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 (11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The IUPAC name of (11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one (CID 171464941) is (11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one.
What is the SMILES notation for (11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The canonical SMILES for (11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(Br)cc1C(F)(F)F)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
The InChIKey is KCODSWJODJOLRK-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H33BrF3N5O4S/c1-19-8-6-9-20(2)29(19)26-14-28-40-31(39-26)41-47(44,45)24-11-7-10-21(12-24)30(43)42(23(18-46-28)15-32(3,4)5)17-27-25(33(35,36)37)13-22(34)16-38-27/h6-14,16,23H,15,17-18H2,1-5H3,(H,39,40,41)/t23-/m1/s1.
What are the key properties of (11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one?
(11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one has a molecular weight of 732.62 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one is sourced from PubChem (CID 171464941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).