N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C41H43F3N10O6 — CID 171767718

About N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171767718) has the molecular formula C41H43F3N10O6 and a molecular weight of 828.85 g/mol. Its IUPAC name is N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• PubChem CID: 171767718
• Molecular Formula: C41H43F3N10O6
• Molecular Weight: 828.85 g/mol
• Exact Mass: 828.33
• IUPAC Name: N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCN(c4nccc(-c5nc(C67CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)(CC6)CC7)no5)n4)CC3)cc21
• InChI: InChI=1S/C41H43F3N10O6/c1-51-29-20-23(2-3-27(29)54(39(51)59)28-4-5-30(55)48-35(28)58)7-15-52-16-18-53(19-17-52)38-45-14-6-26(47-38)36-49-37(50-60-36)41-11-8-40(9-12-41,10-13-41)22-46-34(57)24-21-25(42)33(56)32(44)31(24)43/h2-3,6,14,20-21,28,56H,4-5,7-13,15-19,22H2,1H3,(H,46,57)(H,48,55,58)
• InChIKey: AJFMZVGDZVFCQH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 193.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.85
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The IUPAC name of N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171767718) is N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

What is the SMILES notation for N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The canonical SMILES for N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCN3CCN(c4nccc(-c5nc(C67CCC(CNC(=O)c8cc(F)c(O)c(F)c8F)(CC6)CC7)no5)n4)CC3)cc21.

What is the InChIKey of N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The InChIKey is AJFMZVGDZVFCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N10O6/c1-51-29-20-23(2-3-27(29)54(39(51)59)28-4-5-30(55)48-35(28)58)7-15-52-16-18-53(19-17-52)38-45-14-6-26(47-38)36-49-37(50-60-36)41-11-8-40(9-12-41,10-13-41)22-46-34(57)24-21-25(42)33(56)32(44)31(24)43/h2-3,6,14,20-21,28,56H,4-5,7-13,15-19,22H2,1H3,(H,46,57)(H,48,55,58).

What are the key properties of N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 828.85 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[2-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171767718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).