(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one

C37H41F3N6O4S — CID 171463974

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N3CCC(C(F)(F)F)CC3)nc1)[C@H](CC(C)C)CO2
InChIInChI=1S/C37H41F3N6O4S/c1-23(2)17-29-22-50-33-19-31(34-24(3)7-5-8-25(34)4)42-36(43-33)44-51(48,49)30-10-6-9-27(18-30)35(47)46(29)21-26-11-12-32(41-20-26)45-15-13-28(14-16-45)37(38,39)40/h5-12,18-20,23,28-29H,13-17,21-22H2,1-4H3,(H,42,43,44)/t29-/m1/s1
InChIKeyXHDUJGXGYXKLRR-GDLZYMKVSA-N
MW722.83 g/mol
LogP7.18
Rot. Bonds6

About (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one

(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one (PubChem CID 171463974) has the molecular formula C37H41F3N6O4S and a molecular weight of 722.83 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one
PubChem CID171463974
Molecular FormulaC37H41F3N6O4S
Molecular Weight722.83 g/mol
Exact Mass722.29
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N3CCC(C(F)(F)F)CC3)nc1)[C@H](CC(C)C)CO2
InChIInChI=1S/C37H41F3N6O4S/c1-23(2)17-29-22-50-33-19-31(34-24(3)7-5-8-25(34)4)42-36(43-33)44-51(48,49)30-10-6-9-27(18-30)35(47)46(29)21-26-11-12-32(41-20-26)45-15-13-28(14-16-45)37(38,39)40/h5-12,18-20,23,28-29H,13-17,21-22H2,1-4H3,(H,42,43,44)/t29-/m1/s1
InChIKeyXHDUJGXGYXKLRR-GDLZYMKVSA-N
XLogP7.18
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.83
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one (CID 171463974) is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ccc(N3CCC(C(F)(F)F)CC3)nc1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one?
The InChIKey is XHDUJGXGYXKLRR-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H41F3N6O4S/c1-23(2)17-29-22-50-33-19-31(34-24(3)7-5-8-25(34)4)42-36(43-33)44-51(48,49)30-10-6-9-27(18-30)35(47)46(29)21-26-11-12-32(41-20-26)45-15-13-28(14-16-45)37(38,39)40/h5-12,18-20,23,28-29H,13-17,21-22H2,1-4H3,(H,42,43,44)/t29-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one?
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one has a molecular weight of 722.83 g/mol, XLogP of 7.18, 6 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)-11-(2-methylpropyl)-2,2-dioxo-12-[[6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]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-one is sourced from PubChem (CID 171463974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).