N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C51H53F3N8O8 — CID 171767688

About N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171767688) has the molecular formula C51H53F3N8O8 and a molecular weight of 963.03 g/mol. Its IUPAC name is N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• PubChem CID: 171767688
• Molecular Formula: C51H53F3N8O8
• Molecular Weight: 963.03 g/mol
• Exact Mass: 962.39
• IUPAC Name: N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(CCCOc6ccc(-c7noc(C89CCC(CNC(=O)c%10cc(F)c(O)c(F)c%10F)(CC8)CC9)n7)nn6)CC5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C51H53F3N8O8/c52-36-25-34(42(53)43(54)44(36)64)46(65)55-29-50-16-19-51(20-17-50,21-18-50)49-57-45(60-70-49)37-10-13-41(59-58-37)68-24-2-3-30-14-22-61(23-15-30)26-31-6-8-32(9-7-31)28-69-39-5-1-4-33-35(39)27-62(48(33)67)38-11-12-40(63)56-47(38)66/h1,4-10,13,25,30,38,64H,2-3,11-12,14-24,26-29H2,(H,55,65)(H,56,63,66)
• InChIKey: BIPJRRZOWXACFS-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 202.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.03
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The IUPAC name of N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171767688) is N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

What is the SMILES notation for N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The canonical SMILES for N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(CCCOc6ccc(-c7noc(C89CCC(CNC(=O)c%10cc(F)c(O)c(F)c%10F)(CC8)CC9)n7)nn6)CC5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The InChIKey is BIPJRRZOWXACFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53F3N8O8/c52-36-25-34(42(53)43(54)44(36)64)46(65)55-29-50-16-19-51(20-17-50,21-18-50)49-57-45(60-70-49)37-10-13-41(59-58-37)68-24-2-3-30-14-22-61(23-15-30)26-31-6-8-32(9-7-31)28-69-39-5-1-4-33-35(39)27-62(48(33)67)38-11-12-40(63)56-47(38)66/h1,4-10,13,25,30,38,64H,2-3,11-12,14-24,26-29H2,(H,55,65)(H,56,63,66).

What are the key properties of N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 963.03 g/mol, XLogP of 7.08, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[6-[3-[1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]propoxy]pyridazin-3-yl]-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171767688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).