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

C129H138F9N27O30 — CID 159583614

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

N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 159583614) has the molecular formula C129H138F9N27O30 and a molecular weight of 2717.66 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 159583614
• Molecular Formula: C129H138F9N27O30
• Molecular Weight: 2717.66 g/mol
• Exact Mass: 2716.00
• IUPAC Name: N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: NC(=O)c1nn(C2CCC(C(=O)NCCOCCOCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1NC(=O)c1coc(-c2ccnc(CCC(F)(F)F)c2)n1.NC(=O)c1nn(C2CCC(C(=O)NCCOCCOCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1NC(=O)c1coc(-c2ccnc(CCC(F)(F)F)c2)n1.NC(=O)c1nn(C2CCC(C(=O)NCCOCCOCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1NC(=O)c1coc(-c2ccnc(CCC(F)(F)F)c2)n1
• InChI: InChI=1S/3C43H46F3N9O10/c3*44-43(45,46)14-12-27-21-26(13-15-48-27)40-51-31(23-65-40)38(59)50-30-22-54(53-35(30)36(47)57)28-8-6-25(7-9-28)37(58)49-16-18-64-20-19-63-17-2-4-24-3-1-5-29-34(24)42(62)55(41(29)61)32-10-11-33(56)52-39(32)60/h3*1,3,5,13,15,21-23,25,28,32H,2,4,6-12,14,16-20H2,(H2,47,57)(H,49,58)(H,50,59)(H,52,56,60)
• InChIKey: MJIGLMHKQLGMRL-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 780.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 57
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2717.66
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 159583614) is N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]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-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(=O)c1nn(C2CCC(C(=O)NCCOCCOCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1NC(=O)c1coc(-c2ccnc(CCC(F)(F)F)c2)n1.NC(=O)c1nn(C2CCC(C(=O)NCCOCCOCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1NC(=O)c1coc(-c2ccnc(CCC(F)(F)F)c2)n1.NC(=O)c1nn(C2CCC(C(=O)NCCOCCOCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1NC(=O)c1coc(-c2ccnc(CCC(F)(F)F)c2)n1.

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

The InChIKey is MJIGLMHKQLGMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C43H46F3N9O10/c3*44-43(45,46)14-12-27-21-26(13-15-48-27)40-51-31(23-65-40)38(59)50-30-22-54(53-35(30)36(47)57)28-8-6-25(7-9-28)37(58)49-16-18-64-20-19-63-17-2-4-24-3-1-5-29-34(24)42(62)55(41(29)61)32-10-11-33(56)52-39(32)60/h3*1,3,5,13,15,21-23,25,28,32H,2,4,6-12,14,16-20H2,(H2,47,57)(H,49,58)(H,50,59)(H,52,56,60).

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

N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 2717.66 g/mol, XLogP of 11.08, 57 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-carbamoyl-1-[4-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-2-[2-(3,3,3-trifluoropropyl)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 159583614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).