methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate

C34H37F3N4O6S — CID 170409028

About methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate

methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate (PubChem CID 170409028) has the molecular formula C34H37F3N4O6S and a molecular weight of 686.75 g/mol. Its IUPAC name is methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate
• PubChem CID: 170409028
• Molecular Formula: C34H37F3N4O6S
• Molecular Weight: 686.75 g/mol
• Exact Mass: 686.24
• IUPAC Name: methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(N2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC2(C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C34H37F3N4O6S/c1-20-6-4-7-21(2)29(20)27-17-28-39-32(38-27)40-48(44,45)26-9-5-8-23(16-26)30(42)41(24-12-10-22(11-13-24)31(43)46-3)25(19-47-28)18-33(14-15-33)34(35,36)37/h4-9,16-17,22,24-25H,10-15,18-19H2,1-3H3,(H,38,39,40)/t22?,24?,25-/m1/s1
• InChIKey: DPWSUBJIWMGXJN-PUOLSWATSA-N
• XLogP: 6.23
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.75
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate (CID 170409028) is methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(N2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC2(C(F)(F)F)CC2)CC1.

What is the InChIKey of methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate?

The InChIKey is DPWSUBJIWMGXJN-PUOLSWATSA-N. The full InChI is InChI=1S/C34H37F3N4O6S/c1-20-6-4-7-21(2)29(20)27-17-28-39-32(38-27)40-48(44,45)26-9-5-8-23(16-26)30(42)41(24-12-10-22(11-13-24)31(43)46-3)25(19-47-28)18-33(14-15-33)34(35,36)37/h4-9,16-17,22,24-25H,10-15,18-19H2,1-3H3,(H,38,39,40)/t22?,24?,25-/m1/s1.

What are the key properties of methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate?

methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate has a molecular weight of 686.75 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(11R)-6-(2,6-dimethylphenyl)-2,2,13-trioxo-11-[[1-(trifluoromethyl)cyclopropyl]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-12-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 170409028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).