N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C41H38F5N9O9 — CID 138728640

About N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138728640) has the molecular formula C41H38F5N9O9 and a molecular weight of 895.80 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 138728640
• Molecular Formula: C41H38F5N9O9
• Molecular Weight: 895.80 g/mol
• Exact Mass: 895.27
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: O=C1CCC(n2c(=O)oc3c(CCCOCCOCCNC(=O)c4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC(F)(F)F)c7)n6)c(C(F)F)n5)cc4)cccc32)C(=O)N1
• InChI: InChI=1S/C41H38F5N9O9/c42-35(43)33-27(50-37(58)28-21-63-39(51-28)25-12-13-47-31(19-25)49-22-41(44,45)46)20-54(53-33)26-8-6-24(7-9-26)36(57)48-14-16-62-18-17-61-15-2-4-23-3-1-5-29-34(23)64-40(60)55(29)30-10-11-32(56)52-38(30)59/h1,3,5-9,12-13,19-21,30,35H,2,4,10-11,14-18,22H2,(H,47,49)(H,48,57)(H,50,58)(H,52,56,59)
• InChIKey: WKUCTLHGQMIFKK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 226.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.80
LogP ≤ 5	5.37
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-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138728640) is N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is O=C1CCC(n2c(=O)oc3c(CCCOCCOCCNC(=O)c4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC(F)(F)F)c7)n6)c(C(F)F)n5)cc4)cccc32)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is WKUCTLHGQMIFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F5N9O9/c42-35(43)33-27(50-37(58)28-21-63-39(51-28)25-12-13-47-31(19-25)49-22-41(44,45)46)20-54(53-33)26-8-6-24(7-9-26)36(57)48-14-16-62-18-17-61-15-2-4-23-3-1-5-29-34(23)64-40(60)55(29)30-10-11-32(56)52-38(30)59/h1,3,5-9,12-13,19-21,30,35H,2,4,10-11,14-18,22H2,(H,47,49)(H,48,57)(H,50,58)(H,52,56,59).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 895.80 g/mol, XLogP of 5.37, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138728640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).