2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione

C41H38F3N7O6 — CID 142596998

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione (PubChem CID 142596998) has the molecular formula C41H38F3N7O6 and a molecular weight of 781.79 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
• PubChem CID: 142596998
• Molecular Formula: C41H38F3N7O6
• Molecular Weight: 781.79 g/mol
• Exact Mass: 781.28
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCN4CCN(Cc5ccc6c(c5)nc(NC(O)c5cccc(C(F)(F)F)c5)n6-c5ccccc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H38F3N7O6/c42-41(43,44)27-6-4-5-26(22-27)36(53)47-40-45-32-21-25(9-12-33(32)50(40)28-7-2-1-3-8-28)24-49-17-15-48(16-18-49)19-20-57-29-10-11-30-31(23-29)39(56)51(38(30)55)34-13-14-35(52)46-37(34)54/h1-12,21-23,34,36,53H,13-20,24H2,(H,45,47)(H,46,52,54)
• InChIKey: NYVWWGFXYZXJMQ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 149.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.79
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione (CID 142596998) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCN4CCN(Cc5ccc6c(c5)nc(NC(O)c5cccc(C(F)(F)F)c5)n6-c5ccccc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?

The InChIKey is NYVWWGFXYZXJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F3N7O6/c42-41(43,44)27-6-4-5-26(22-27)36(53)47-40-45-32-21-25(9-12-33(32)50(40)28-7-2-1-3-8-28)24-49-17-15-48(16-18-49)19-20-57-29-10-11-30-31(23-29)39(56)51(38(30)55)34-13-14-35(52)46-37(34)54/h1-12,21-23,34,36,53H,13-20,24H2,(H,45,47)(H,46,52,54).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione has a molecular weight of 781.79 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[2-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-1-phenylbenzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 142596998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).