(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol

C32H35F3N6O4S — CID 171465144

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(O)N(Cc1nccc(C(F)(F)F)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C32H35F3N6O4S/c1-19-8-6-9-20(2)28(19)24-15-27-39-30(37-24)40-46(43,44)23-11-7-10-21(14-23)29(42)41(22(18-45-27)16-31(3,4)5)17-26-36-13-12-25(38-26)32(33,34)35/h6-15,22,29,42H,16-18H2,1-5H3,(H,37,39,40)/t22-,29?/m1/s1
InChIKeyUFDIYKNFZRQNQD-DMDVIOLWSA-N
MW656.73 g/mol
LogP6.06
Rot. Bonds4

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol (PubChem CID 171465144) has the molecular formula C32H35F3N6O4S and a molecular weight of 656.73 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol
PubChem CID171465144
Molecular FormulaC32H35F3N6O4S
Molecular Weight656.73 g/mol
Exact Mass656.24
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(O)N(Cc1nccc(C(F)(F)F)n1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C32H35F3N6O4S/c1-19-8-6-9-20(2)28(19)24-15-27-39-30(37-24)40-46(43,44)23-11-7-10-21(14-23)29(42)41(22(18-45-27)16-31(3,4)5)17-26-36-13-12-25(38-26)32(33,34)35/h6-15,22,29,42H,16-18H2,1-5H3,(H,37,39,40)/t22-,29?/m1/s1
InChIKeyUFDIYKNFZRQNQD-DMDVIOLWSA-N
XLogP6.06
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol (CID 171465144) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(O)N(Cc1nccc(C(F)(F)F)n1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol?
The InChIKey is UFDIYKNFZRQNQD-DMDVIOLWSA-N. The full InChI is InChI=1S/C32H35F3N6O4S/c1-19-8-6-9-20(2)28(19)24-15-27-39-30(37-24)40-46(43,44)23-11-7-10-21(14-23)29(42)41(22(18-45-27)16-31(3,4)5)17-26-36-13-12-25(38-26)32(33,34)35/h6-15,22,29,42H,16-18H2,1-5H3,(H,37,39,40)/t22-,29?/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol?
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol has a molecular weight of 656.73 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-12-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-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-ol is sourced from PubChem (CID 171465144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).