6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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

C34H39F3N4O5S — CID 163244173

IUPAC6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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(CCC1CCOCC1)C(CCC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C34H39F3N4O5S/c1-22-5-3-6-23(2)30(22)28-20-29-39-32(38-28)40-47(43,44)27-8-4-7-25(19-27)31(42)41(16-10-24-11-17-45-18-12-24)26(21-46-29)9-13-33(14-15-33)34(35,36)37/h3-8,19-20,24,26H,9-18,21H2,1-2H3,(H,38,39,40)
InChIKeyCODYQHZDSDFVCC-UHFFFAOYSA-N
MW672.77 g/mol
LogP6.70
Rot. Bonds7

About 6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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

6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 163244173) has the molecular formula C34H39F3N4O5S and a molecular weight of 672.77 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 Name6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 CID163244173
Molecular FormulaC34H39F3N4O5S
Molecular Weight672.77 g/mol
Exact Mass672.26
IUPAC Name6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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(CCC1CCOCC1)C(CCC1(C(F)(F)F)CC1)CO2
InChIInChI=1S/C34H39F3N4O5S/c1-22-5-3-6-23(2)30(22)28-20-29-39-32(38-28)40-47(43,44)27-8-4-7-25(19-27)31(42)41(16-10-24-11-17-45-18-12-24)26(21-46-29)9-13-33(14-15-33)34(35,36)37/h3-8,19-20,24,26H,9-18,21H2,1-2H3,(H,38,39,40)
InChIKeyCODYQHZDSDFVCC-UHFFFAOYSA-N
XLogP6.70
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.77
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 163244173) is 6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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(CCC1CCOCC1)C(CCC1(C(F)(F)F)CC1)CO2.
What is the InChIKey of 6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 CODYQHZDSDFVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N4O5S/c1-22-5-3-6-23(2)30(22)28-20-29-39-32(38-28)40-47(43,44)27-8-4-7-25(19-27)31(42)41(16-10-24-11-17-45-18-12-24)26(21-46-29)9-13-33(14-15-33)34(35,36)37/h3-8,19-20,24,26H,9-18,21H2,1-2H3,(H,38,39,40).
What are the key properties of 6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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?
6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 672.77 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-12-[2-(oxan-4-yl)ethyl]-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-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 163244173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).