5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

C22H27F3N4O7 — CID 163335935

About 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 163335935) has the molecular formula C22H27F3N4O7 and a molecular weight of 516.47 g/mol. Its IUPAC name is 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 163335935
• Molecular Formula: C22H27F3N4O7
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.18
• IUPAC Name: 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)Nc1ccc(OCc2cc(C(=O)NCCCN3CCOCC3)no2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N4O5.C2HF3O2/c1-15(25)22-16-3-5-17(6-4-16)28-14-18-13-19(23-29-18)20(26)21-7-2-8-24-9-11-27-12-10-24;3-2(4,5)1(6)7/h3-6,13H,2,7-12,14H2,1H3,(H,21,26)(H,22,25);(H,6,7)
• InChIKey: AUPLTEOONQZVCR-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 143.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 163335935) is 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc(OCc2cc(C(=O)NCCCN3CCOCC3)no2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is AUPLTEOONQZVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5.C2HF3O2/c1-15(25)22-16-3-5-17(6-4-16)28-14-18-13-19(23-29-18)20(26)21-7-2-8-24-9-11-27-12-10-24;3-2(4,5)1(6)7/h3-6,13H,2,7-12,14H2,1H3,(H,21,26)(H,22,25);(H,6,7).

What are the key properties of 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?

5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.47 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-acetamidophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163335935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).