(11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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

C40H47F3N6O4S — CID 171464391

About (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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 171464391) has the molecular formula C40H47F3N6O4S and a molecular weight of 764.92 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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: 171464391
• Molecular Formula: C40H47F3N6O4S
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.33
• IUPAC Name: (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(N3CCC(C)(C)CC3)cc1C(F)(F)F)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C40H47F3N6O4S/c1-25-10-8-11-26(2)35(25)32-20-34-46-37(45-32)47-54(51,52)30-13-9-12-27(18-30)36(50)49(29(24-53-34)21-38(3,4)5)23-33-31(40(41,42)43)19-28(22-44-33)48-16-14-39(6,7)15-17-48/h8-13,18-20,22,29H,14-17,21,23-24H2,1-7H3,(H,45,46,47)/t29-/m1/s1
• InChIKey: FGOIFMRBAOBTOJ-GDLZYMKVSA-N
• XLogP: 8.44
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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 171464391) is (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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(N3CCC(C)(C)CC3)cc1C(F)(F)F)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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 FGOIFMRBAOBTOJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C40H47F3N6O4S/c1-25-10-8-11-26(2)35(25)32-20-34-46-37(45-32)47-54(51,52)30-13-9-12-27(18-30)36(50)49(29(24-53-34)21-38(3,4)5)23-33-31(40(41,42)43)19-28(22-44-33)48-16-14-39(6,7)15-17-48/h8-13,18-20,22,29H,14-17,21,23-24H2,1-7H3,(H,45,46,47)/t29-/m1/s1.

What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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 764.92 g/mol, XLogP of 8.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-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 171464391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).