6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one

C33H40F3N5O2S — CID 163245668

About 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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 163245668) has the molecular formula C33H40F3N5O2S and a molecular weight of 627.78 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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: 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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: 163245668
• Molecular Formula: C33H40F3N5O2S
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.29
• IUPAC Name: 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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)NSc1cccc(c1)C(=O)N(C1CC(N(C)[C@H](C)C(F)(F)F)C1)C(CC(C)C)CO2
• InChI: InChI=1S/C33H40F3N5O2S/c1-19(2)13-26-18-43-29-17-28(30-20(3)9-7-10-21(30)4)37-32(38-29)39-44-27-12-8-11-23(14-27)31(42)41(26)25-15-24(16-25)40(6)22(5)33(34,35)36/h7-12,14,17,19,22,24-26H,13,15-16,18H2,1-6H3,(H,37,38,39)/t22-,24?,25?,26?/m1/s1
• InChIKey: BMVICFIOXIMMTL-WSSAPPKHSA-N
• XLogP: 7.54
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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 163245668) is 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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)NSc1cccc(c1)C(=O)N(C1CC(N(C)[C@H](C)C(F)(F)F)C1)C(CC(C)C)CO2.

What is the InChIKey of 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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 BMVICFIOXIMMTL-WSSAPPKHSA-N. The full InChI is InChI=1S/C33H40F3N5O2S/c1-19(2)13-26-18-43-29-17-28(30-20(3)9-7-10-21(30)4)37-32(38-29)39-44-27-12-8-11-23(14-27)31(42)41(26)25-15-24(16-25)40(6)22(5)33(34,35)36/h7-12,14,17,19,22,24-26H,13,15-16,18H2,1-6H3,(H,37,38,39)/t22-,24?,25?,26?/m1/s1.

What are the key properties of 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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 627.78 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[3-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]cyclobutyl]-9-oxa-2-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 163245668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).