[2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

C26H31F3N4O6 — CID 178055911

About [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

[2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 178055911) has the molecular formula C26H31F3N4O6 and a molecular weight of 552.55 g/mol. Its IUPAC name is [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 178055911
• Molecular Formula: C26H31F3N4O6
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.22
• IUPAC Name: [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C1CCC(N2Cc3cc(N4CCC(COC5CCNCC5)CC4)ccc3C2=O)C(=O)N1OC(=O)C(F)(F)F
• InChI: InChI=1S/C26H31F3N4O6/c27-26(28,29)25(37)39-33-22(34)4-3-21(24(33)36)32-14-17-13-18(1-2-20(17)23(32)35)31-11-7-16(8-12-31)15-38-19-5-9-30-10-6-19/h1-2,13,16,19,21,30H,3-12,14-15H2
• InChIKey: VXSYIZUNMFJRBI-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 178055911) is [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is O=C1CCC(N2Cc3cc(N4CCC(COC5CCNCC5)CC4)ccc3C2=O)C(=O)N1OC(=O)C(F)(F)F.

What is the InChIKey of [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is VXSYIZUNMFJRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O6/c27-26(28,29)25(37)39-33-22(34)4-3-21(24(33)36)32-14-17-13-18(1-2-20(17)23(32)35)31-11-7-16(8-12-31)15-38-19-5-9-30-10-6-19/h1-2,13,16,19,21,30H,3-12,14-15H2.

What are the key properties of [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?

[2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 552.55 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dioxo-3-[3-oxo-6-[4-(piperidin-4-yloxymethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 178055911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).