N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C45H51F3N8O6 — CID 171767706

About N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171767706) has the molecular formula C45H51F3N8O6 and a molecular weight of 856.95 g/mol. Its IUPAC name is N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• PubChem CID: 171767706
• Molecular Formula: C45H51F3N8O6
• Molecular Weight: 856.95 g/mol
• Exact Mass: 856.39
• IUPAC Name: N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCOC4(CCN(c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)CC4)C3)cc21
• InChI: InChI=1S/C45H51F3N8O6/c1-52-37-21-27(6-11-35(37)56(44(52)61)36-12-13-38(57)50-43(36)60)3-2-16-53-19-20-62-45(26-53)14-17-54(18-15-45)31-10-7-29-25-55(51-34(29)22-31)30-8-4-28(5-9-30)24-49-42(59)32-23-33(46)41(58)40(48)39(32)47/h6-7,10-11,21-23,25,28,30,36,58H,2-5,8-9,12-20,24,26H2,1H3,(H,49,59)(H,50,57,60)
• InChIKey: TUZKNNBDNNTQIV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 155.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.95
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The IUPAC name of N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171767706) is N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

What is the SMILES notation for N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The canonical SMILES for N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCOC4(CCN(c5ccc6cn(C7CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)CC7)nc6c5)CC4)C3)cc21.

What is the InChIKey of N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The InChIKey is TUZKNNBDNNTQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F3N8O6/c1-52-37-21-27(6-11-35(37)56(44(52)61)36-12-13-38(57)50-43(36)60)3-2-16-53-19-20-62-45(26-53)14-17-54(18-15-45)31-10-7-29-25-55(51-34(29)22-31)30-8-4-28(5-9-30)24-49-42(59)32-23-33(46)41(58)40(48)39(32)47/h6-7,10-11,21-23,25,28,30,36,58H,2-5,8-9,12-20,24,26H2,1H3,(H,49,59)(H,50,57,60).

What are the key properties of N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 856.95 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171767706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).