N-[3-carbamoyl-1-[4-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C41H46F3N9O8 — CID 162206535

About N-[3-carbamoyl-1-[4-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 162206535) has the molecular formula C41H46F3N9O8 and a molecular weight of 849.87 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]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-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 162206535
• Molecular Formula: C41H46F3N9O8
• Molecular Weight: 849.87 g/mol
• Exact Mass: 849.34
• IUPAC Name: N-[3-carbamoyl-1-[4-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: NC(=O)c1nn(C2CCC(CNCCCOCCCc3cccc4c3oc(=O)n4C3CCC(=O)NC3=O)CC2)cc1NC(=O)c1coc(-c2ccnc(CCC(F)(F)F)c2)n1
• InChI: InChI=1S/C41H46F3N9O8/c42-41(43,44)15-13-27-20-26(14-17-47-27)39-49-30(23-60-39)37(56)48-29-22-52(51-34(29)36(45)55)28-9-7-24(8-10-28)21-46-16-3-19-59-18-2-5-25-4-1-6-31-35(25)61-40(58)53(31)32-11-12-33(54)50-38(32)57/h1,4,6,14,17,20,22-24,28,32,46H,2-3,5,7-13,15-16,18-19,21H2,(H2,45,55)(H,48,56)(H,50,54,57)
• InChIKey: ZSGOPDBYMUTQSJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 231.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.87
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]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-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 162206535) is N-[3-carbamoyl-1-[4-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]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-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]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-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(=O)c1nn(C2CCC(CNCCCOCCCc3cccc4c3oc(=O)n4C3CCC(=O)NC3=O)CC2)cc1NC(=O)c1coc(-c2ccnc(CCC(F)(F)F)c2)n1.

What is the InChIKey of N-[3-carbamoyl-1-[4-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is ZSGOPDBYMUTQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F3N9O8/c42-41(43,44)15-13-27-20-26(14-17-47-27)39-49-30(23-60-39)37(56)48-29-22-52(51-34(29)36(45)55)28-9-7-24(8-10-28)21-46-16-3-19-59-18-2-5-25-4-1-6-31-35(25)61-40(58)53(31)32-11-12-33(54)50-38(32)57/h1,4,6,14,17,20,22-24,28,32,46H,2-3,5,7-13,15-16,18-19,21H2,(H2,45,55)(H,48,56)(H,50,54,57).

What are the key properties of N-[3-carbamoyl-1-[4-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-carbamoyl-1-[4-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 849.87 g/mol, XLogP of 5.03, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-carbamoyl-1-[4-[[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 162206535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).