N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C26H28F4N4O3 — CID 10229774

About N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 10229774) has the molecular formula C26H28F4N4O3 and a molecular weight of 520.53 g/mol. Its IUPAC name is N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• PubChem CID: 10229774
• Molecular Formula: C26H28F4N4O3
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2)c1C(=O)NCCCN1CCN(c2cc(F)ccc2OCC(F)(F)F)CC1
• InChI: InChI=1S/C26H28F4N4O3/c1-18-23(24(32-37-18)19-6-3-2-4-7-19)25(35)31-10-5-11-33-12-14-34(15-13-33)21-16-20(27)8-9-22(21)36-17-26(28,29)30/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,31,35)
• InChIKey: BXGFKBLMXSXOFE-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 10229774) is N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NCCCN1CCN(c2cc(F)ccc2OCC(F)(F)F)CC1.

What is the InChIKey of N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

The InChIKey is BXGFKBLMXSXOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O3/c1-18-23(24(32-37-18)19-6-3-2-4-7-19)25(35)31-10-5-11-33-12-14-34(15-13-33)21-16-20(27)8-9-22(21)36-17-26(28,29)30/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,31,35).

What are the key properties of N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 520.53 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 10229774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).