[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate

C37H35F3N4O10S2 — CID 171446835

About [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate

[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 171446835) has the molecular formula C37H35F3N4O10S2 and a molecular weight of 816.83 g/mol. Its IUPAC name is [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate
• PubChem CID: 171446835
• Molecular Formula: C37H35F3N4O10S2
• Molecular Weight: 816.83 g/mol
• Exact Mass: 816.17
• IUPAC Name: [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate
• SMILES: CS(=O)(=O)c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1Oc1ccc(OCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C37H35F3N4O10S2/c1-55(48,49)32-12-2-23-21-28(54-56(50,51)37(38,39)40)8-10-29(23)34(32)53-27-6-4-26(5-7-27)52-19-18-42-14-16-43(17-15-42)25-3-9-30-24(20-25)22-44(36(30)47)31-11-13-33(45)41-35(31)46/h2-10,12,20-21,31H,11,13-19,22H2,1H3,(H,41,45,46)
• InChIKey: QTBPKSDGFNVLTA-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 168.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.83
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate?

The IUPAC name of [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate (CID 171446835) is [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate is CS(=O)(=O)c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1Oc1ccc(OCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate?

The InChIKey is QTBPKSDGFNVLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N4O10S2/c1-55(48,49)32-12-2-23-21-28(54-56(50,51)37(38,39)40)8-10-29(23)34(32)53-27-6-4-26(5-7-27)52-19-18-42-14-16-43(17-15-42)25-3-9-30-24(20-25)22-44(36(30)47)31-11-13-33(45)41-35(31)46/h2-10,12,20-21,31H,11,13-19,22H2,1H3,(H,41,45,46).

What are the key properties of [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate?

[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 816.83 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171446835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).