N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide

C35H40F3N7O5 — CID 158452941

About N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide

N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide (PubChem CID 158452941) has the molecular formula C35H40F3N7O5 and a molecular weight of 695.74 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide
• PubChem CID: 158452941
• Molecular Formula: C35H40F3N7O5
• Molecular Weight: 695.74 g/mol
• Exact Mass: 695.30
• IUPAC Name: N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide
• SMILES: C=C1COc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCC(C)(C)CN(C(=O)C(=O)NCC2CC2)C1
• InChI: InChI=1S/C35H40F3N7O5/c1-22-17-45(31(48)30(47)39-15-24-4-5-24)20-34(2,3)19-41-29(46)26-10-6-23(7-11-26)14-28-42-32(44-33(43-28)50-21-35(36,37)38)40-16-25-8-12-27(13-9-25)49-18-22/h6-13,24H,1,4-5,14-21H2,2-3H3,(H,39,47)(H,41,46)(H,40,42,43,44)
• InChIKey: HEFJXFITWOLXRB-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 147.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.74
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide?

The IUPAC name of N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide (CID 158452941) is N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide.

What is the SMILES notation for N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide?

The canonical SMILES for N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide is C=C1COc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCC(C)(C)CN(C(=O)C(=O)NCC2CC2)C1.

What is the InChIKey of N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide?

The InChIKey is HEFJXFITWOLXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N7O5/c1-22-17-45(31(48)30(47)39-15-24-4-5-24)20-34(2,3)19-41-29(46)26-10-6-23(7-11-26)14-28-42-32(44-33(43-28)50-21-35(36,37)38)40-16-25-8-12-27(13-9-25)49-18-22/h6-13,24H,1,4-5,14-21H2,2-3H3,(H,39,47)(H,41,46)(H,40,42,43,44).

What are the key properties of N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide?

N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide has a molecular weight of 695.74 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-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(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide is sourced from PubChem (CID 158452941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).