N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C45H43F3N6O8 — CID 138656810

About N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138656810) has the molecular formula C45H43F3N6O8 and a molecular weight of 852.87 g/mol. Its IUPAC name is N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 138656810
• Molecular Formula: C45H43F3N6O8
• Molecular Weight: 852.87 g/mol
• Exact Mass: 852.31
• IUPAC Name: N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCOCCOCc4ccc(-n5c(NC(=O)c6cccc(C(F)(F)F)c6)nc6cc(CN7CCCCC7)ccc65)cc4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H43F3N6O8/c46-45(47,48)31-6-4-5-30(24-31)40(56)51-44-49-36-23-29(26-52-17-2-1-3-18-52)9-14-37(36)53(44)32-10-7-28(8-11-32)27-61-20-19-60-21-22-62-33-12-13-34-35(25-33)43(59)54(42(34)58)38-15-16-39(55)50-41(38)57/h4-14,23-25,38H,1-3,15-22,26-27H2,(H,49,51,56)(H,50,55,57)
• InChIKey: PUXGBXAIRBLQRG-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 161.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.87
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138656810) is N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C1CCC(N2C(=O)c3ccc(OCCOCCOCc4ccc(-n5c(NC(=O)c6cccc(C(F)(F)F)c6)nc6cc(CN7CCCCC7)ccc65)cc4)cc3C2=O)C(=O)N1.

What is the InChIKey of N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is PUXGBXAIRBLQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F3N6O8/c46-45(47,48)31-6-4-5-30(24-31)40(56)51-44-49-36-23-29(26-52-17-2-1-3-18-52)9-14-37(36)53(44)32-10-7-28(8-11-32)27-61-20-19-60-21-22-62-33-12-13-34-35(25-33)43(59)54(42(34)58)38-15-16-39(55)50-41(38)57/h4-14,23-25,38H,1-3,15-22,26-27H2,(H,49,51,56)(H,50,55,57).

What are the key properties of N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 852.87 g/mol, XLogP of 6.30, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxymethyl]phenyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138656810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).