N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C41H39F3N10O9 — CID 161411233

About N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 161411233) has the molecular formula C41H39F3N10O9 and a molecular weight of 872.82 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 161411233
• Molecular Formula: C41H39F3N10O9
• Molecular Weight: 872.82 g/mol
• Exact Mass: 872.29
• IUPAC Name: N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: NC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)cc2)cc1NC(=O)c1coc(-c2ccnc(CCC(F)(F)F)c2)n1
• InChI: InChI=1S/C41H39F3N10O9/c42-41(43,44)13-11-26-21-25(12-14-46-26)39-49-29(23-63-39)37(58)48-28-22-53(51-34(28)35(45)56)27-7-5-24(6-8-27)36(57)47-15-17-61-19-20-62-18-16-52-30-3-1-2-4-31(30)54(40(52)60)32-9-10-33(55)50-38(32)59/h1-8,12,14,21-23,32H,9-11,13,15-20H2,(H2,45,56)(H,47,57)(H,48,58)(H,50,55,59)
• InChIKey: VVMNOEOVPNNUAQ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 249.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.82
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 161411233) is N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCn3c(=O)n(C4CCC(=O)NC4=O)c4ccccc43)cc2)cc1NC(=O)c1coc(-c2ccnc(CCC(F)(F)F)c2)n1.

What is the InChIKey of N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is VVMNOEOVPNNUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N10O9/c42-41(43,44)13-11-26-21-25(12-14-46-26)39-49-29(23-63-39)37(58)48-28-22-53(51-34(28)35(45)56)27-7-5-24(6-8-27)36(57)47-15-17-61-19-20-62-18-16-52-30-3-1-2-4-31(30)54(40(52)60)32-9-10-33(55)50-38(32)59/h1-8,12,14,21-23,32H,9-11,13,15-20H2,(H2,45,56)(H,47,57)(H,48,58)(H,50,55,59).

What are the key properties of N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 872.82 g/mol, XLogP of 3.33, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-carbamoyl-1-[4-[2-[2-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 161411233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).