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

C25H25F5N4O3 — CID 23447861

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

3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,2-oxazole-4-carboxamide (PubChem CID 23447861) has the molecular formula C25H25F5N4O3 and a molecular weight of 524.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 23447861
• Molecular Formula: C25H25F5N4O3
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.18
• IUPAC Name: 3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,2-oxazole-4-carboxamide
• SMILES: O=C(NCCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1)c1conc1-c1ccc(F)cc1
• InChI: InChI=1S/C25H25F5N4O3/c26-18-4-2-17(3-5-18)23-20(15-37-32-23)24(35)31-8-1-9-33-10-12-34(13-11-33)21-7-6-19(27)14-22(21)36-16-25(28,29)30/h2-7,14-15H,1,8-13,16H2,(H,31,35)
• InChIKey: RFJJHOFIPQGFDX-UHFFFAOYSA-N
• XLogP: 4.50
• 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	524.49
LogP ≤ 5	4.50
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 3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,2-oxazole-4-carboxamide (CID 23447861) is 3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,2-oxazole-4-carboxamide.

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

The canonical SMILES for 3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,2-oxazole-4-carboxamide is O=C(NCCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1)c1conc1-c1ccc(F)cc1.

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

The InChIKey is RFJJHOFIPQGFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N4O3/c26-18-4-2-17(3-5-18)23-20(15-37-32-23)24(35)31-8-1-9-33-10-12-34(13-11-33)21-7-6-19(27)14-22(21)36-16-25(28,29)30/h2-7,14-15H,1,8-13,16H2,(H,31,35).

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

3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,2-oxazole-4-carboxamide has a molecular weight of 524.49 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 23447861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).