(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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

C31H35F3N4O5S — CID 163245278

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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(C1CC(C)(OC(F)(F)F)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H35F3N4O5S/c1-18(2)12-22-17-42-26-14-25(27-19(3)8-6-9-20(27)4)35-29(36-26)37-44(40,41)24-11-7-10-21(13-24)28(39)38(22)23-15-30(5,16-23)43-31(32,33)34/h6-11,13-14,18,22-23H,12,15-17H2,1-5H3,(H,35,36,37)/t22-,23?,30?/m1/s1
InChIKeyFBGADPMKAIDZQP-BIWSUBDXSA-N
MW632.71 g/mol
LogP6.27
Rot. Bonds5

About (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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 163245278) has the molecular formula C31H35F3N4O5S and a molecular weight of 632.71 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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 CID163245278
Molecular FormulaC31H35F3N4O5S
Molecular Weight632.71 g/mol
Exact Mass632.23
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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(C1CC(C)(OC(F)(F)F)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H35F3N4O5S/c1-18(2)12-22-17-42-26-14-25(27-19(3)8-6-9-20(27)4)35-29(36-26)37-44(40,41)24-11-7-10-21(13-24)28(39)38(22)23-15-30(5,16-23)43-31(32,33)34/h6-11,13-14,18,22-23H,12,15-17H2,1-5H3,(H,35,36,37)/t22-,23?,30?/m1/s1
InChIKeyFBGADPMKAIDZQP-BIWSUBDXSA-N
XLogP6.27
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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 163245278) is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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(C1CC(C)(OC(F)(F)F)C1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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 FBGADPMKAIDZQP-BIWSUBDXSA-N. The full InChI is InChI=1S/C31H35F3N4O5S/c1-18(2)12-22-17-42-26-14-25(27-19(3)8-6-9-20(27)4)35-29(36-26)37-44(40,41)24-11-7-10-21(13-24)28(39)38(22)23-15-30(5,16-23)43-31(32,33)34/h6-11,13-14,18,22-23H,12,15-17H2,1-5H3,(H,35,36,37)/t22-,23?,30?/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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 632.71 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-methyl-3-(trifluoromethoxy)cyclobutyl]-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 163245278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).