N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C37H28F4N6O6 — CID 138657139

About N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138657139) has the molecular formula C37H28F4N6O6 and a molecular weight of 728.66 g/mol. Its IUPAC name is N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 138657139
• Molecular Formula: C37H28F4N6O6
• Molecular Weight: 728.66 g/mol
• Exact Mass: 728.20
• IUPAC Name: N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: CN(CCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1
• InChI: InChI=1S/C37H28F4N6O6/c1-45(14-15-53-25-9-10-26-27(19-25)35(52)47(34(26)51)30-12-13-31(48)43-33(30)50)23-6-3-7-24(18-23)46-29-11-8-22(38)17-28(29)42-36(46)44-32(49)20-4-2-5-21(16-20)37(39,40)41/h2-11,16-19,30H,12-15H2,1H3,(H,42,44,49)(H,43,48,50)
• InChIKey: KWBOVGRAZRNVOV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138657139) is N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN(CCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1.

What is the InChIKey of N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is KWBOVGRAZRNVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F4N6O6/c1-45(14-15-53-25-9-10-26-27(19-25)35(52)47(34(26)51)30-12-13-31(48)43-33(30)50)23-6-3-7-24(18-23)46-29-11-8-22(38)17-28(29)42-36(46)44-32(49)20-4-2-5-21(16-20)37(39,40)41/h2-11,16-19,30H,12-15H2,1H3,(H,42,44,49)(H,43,48,50).

What are the key properties of N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 728.66 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138657139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).