N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C41H47F3N10O9 — CID 166733863

About N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 166733863) has the molecular formula C41H47F3N10O9 and a molecular weight of 880.88 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 166733863
• Molecular Formula: C41H47F3N10O9
• Molecular Weight: 880.88 g/mol
• Exact Mass: 880.35
• IUPAC Name: N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: NC(=O)c1nn(C2CCC(CNCCOCCOCCCc3ccc4c(c3)oc(=O)n4C3CCC(=O)NC3=O)CC2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
• InChI: InChI=1S/C41H47F3N10O9/c42-41(43,44)23-48-33-19-26(11-12-47-33)39-50-29(22-62-39)37(57)49-28-21-53(52-35(28)36(45)56)27-6-3-25(4-7-27)20-46-13-15-61-17-16-60-14-1-2-24-5-8-30-32(18-24)63-40(59)54(30)31-9-10-34(55)51-38(31)58/h5,8,11-12,18-19,21-22,25,27,31,46H,1-4,6-7,9-10,13-17,20,23H2,(H2,45,56)(H,47,48)(H,49,57)(H,51,55,58)
• InChIKey: TZXJISJYNJEEQU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 252.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.88
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
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-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 166733863) is N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(=O)c1nn(C2CCC(CNCCOCCOCCCc3ccc4c(c3)oc(=O)n4C3CCC(=O)NC3=O)CC2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.

What is the InChIKey of N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is TZXJISJYNJEEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N10O9/c42-41(43,44)23-48-33-19-26(11-12-47-33)39-50-29(22-62-39)37(57)49-28-21-53(52-35(28)36(45)56)27-6-3-25(4-7-27)20-46-13-15-61-17-16-60-14-1-2-24-5-8-30-32(18-24)63-40(59)54(30)31-9-10-34(55)51-38(31)58/h5,8,11-12,18-19,21-22,25,27,31,46H,1-4,6-7,9-10,13-17,20,23H2,(H2,45,56)(H,47,48)(H,49,57)(H,51,55,58).

What are the key properties of N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 880.88 g/mol, XLogP of 4.13, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-carbamoyl-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166733863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).