2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide

C36H43ClF3N7O5 — CID 148698746

About 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide

2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide (PubChem CID 148698746) has the molecular formula C36H43ClF3N7O5 and a molecular weight of 746.23 g/mol. Its IUPAC name is 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide
• PubChem CID: 148698746
• Molecular Formula: C36H43ClF3N7O5
• Molecular Weight: 746.23 g/mol
• Exact Mass: 745.30
• IUPAC Name: 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide
• SMILES: CC1(C)CNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(c(Cl)c2)OCCCN(C(=O)C(=O)NC2CCCCC2)C1
• InChI: InChI=1S/C36H43ClF3N7O5/c1-35(2)20-42-30(48)25-12-9-23(10-13-25)18-29-44-33(46-34(45-29)52-22-36(38,39)40)41-19-24-11-14-28(27(37)17-24)51-16-6-15-47(21-35)32(50)31(49)43-26-7-4-3-5-8-26/h9-14,17,26H,3-8,15-16,18-22H2,1-2H3,(H,42,48)(H,43,49)(H,41,44,45,46)
• InChIKey: NUYDZFQQTDWUDV-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 147.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.23
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide?

The IUPAC name of 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide (CID 148698746) is 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide.

What is the SMILES notation for 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide?

The canonical SMILES for 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide is CC1(C)CNC(=O)c2ccc(cc2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(c(Cl)c2)OCCCN(C(=O)C(=O)NC2CCCCC2)C1.

What is the InChIKey of 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide?

The InChIKey is NUYDZFQQTDWUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClF3N7O5/c1-35(2)20-42-30(48)25-12-9-23(10-13-25)18-29-44-33(46-34(45-29)52-22-36(38,39)40)41-19-24-11-14-28(27(37)17-24)51-16-6-15-47(21-35)32(50)31(49)43-26-7-4-3-5-8-26/h9-14,17,26H,3-8,15-16,18-22H2,1-2H3,(H,42,48)(H,43,49)(H,41,44,45,46).

What are the key properties of 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide?

2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide has a molecular weight of 746.23 g/mol, XLogP of 5.49, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide is sourced from PubChem (CID 148698746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).