N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C39H44F3N9O9 — CID 160902833

About N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 160902833) has the molecular formula C39H44F3N9O9 and a molecular weight of 839.83 g/mol. Its IUPAC name is N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 160902833
• Molecular Formula: C39H44F3N9O9
• Molecular Weight: 839.83 g/mol
• Exact Mass: 839.32
• IUPAC Name: N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(=O)CCCOCCOCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)n1
• InChI: InChI=1S/C39H44F3N9O9/c1-49-21-26(45-35(54)27-22-60-37(46-27)25-11-12-43-32(20-25)44-23-39(40,41)42)34(48-49)31(52)6-4-14-58-16-18-59-17-15-57-13-3-5-24-7-8-28-30(19-24)50(2)38(56)51(28)29-9-10-33(53)47-36(29)55/h7-8,11-12,19-22,29H,3-6,9-10,13-18,23H2,1-2H3,(H,43,44)(H,45,54)(H,47,53,55)
• InChIKey: SPSWUBNHTIVISO-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 215.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.83
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 160902833) is N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(=O)CCCOCCOCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)n1.

What is the InChIKey of N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is SPSWUBNHTIVISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N9O9/c1-49-21-26(45-35(54)27-22-60-37(46-27)25-11-12-43-32(20-25)44-23-39(40,41)42)34(48-49)31(52)6-4-14-58-16-18-59-17-15-57-13-3-5-24-7-8-28-30(19-24)50(2)38(56)51(28)29-9-10-33(53)47-36(29)55/h7-8,11-12,19-22,29H,3-6,9-10,13-18,23H2,1-2H3,(H,43,44)(H,45,54)(H,47,53,55).

What are the key properties of N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 839.83 g/mol, XLogP of 3.97, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 160902833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).