4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C47H54F3N7O3 — CID 168992407

About 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 168992407) has the molecular formula C47H54F3N7O3 and a molecular weight of 821.99 g/mol. Its IUPAC name is 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 168992407
• Molecular Formula: C47H54F3N7O3
• Molecular Weight: 821.99 g/mol
• Exact Mass: 821.42
• IUPAC Name: 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1ccc(N2CCC(c3ccc(N4CCC(CN5CCC6(CC5)CCN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7=O)CC6)CC4)cc3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C47H54F3N7O3/c48-47(49,50)41-28-39(6-3-35(41)29-51)55-21-13-34(14-22-55)33-1-4-37(5-2-33)54-19-11-32(12-20-54)30-53-23-15-46(16-24-53)17-25-56(26-18-46)38-7-8-40-36(27-38)31-57(45(40)60)42-9-10-43(58)52-44(42)59/h1-8,27-28,32,34,42H,9-26,30-31H2,(H,52,58,59)
• InChIKey: HMNLFGSVNLUOMK-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 103.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.99
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 168992407) is 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(c3ccc(N4CCC(CN5CCC6(CC5)CCN(c5ccc7c(c5)CN(C5CCC(=O)NC5=O)C7=O)CC6)CC4)cc3)CC2)cc1C(F)(F)F.

What is the InChIKey of 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is HMNLFGSVNLUOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F3N7O3/c48-47(49,50)41-28-39(6-3-35(41)29-51)55-21-13-34(14-22-55)33-1-4-37(5-2-33)54-19-11-32(12-20-54)30-53-23-15-46(16-24-53)17-25-56(26-18-46)38-7-8-40-36(27-38)31-57(45(40)60)42-9-10-43(58)52-44(42)59/h1-8,27-28,32,34,42H,9-26,30-31H2,(H,52,58,59).

What are the key properties of 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 821.99 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168992407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).