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

C26H27F5N4O3 — CID 23447860

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

3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 23447860) has the molecular formula C26H27F5N4O3 and a molecular weight of 538.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-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]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 23447860
• Molecular Formula: C26H27F5N4O3
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.20
• IUPAC Name: 3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccc(F)cc2)c1C(=O)NCCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
• InChI: InChI=1S/C26H27F5N4O3/c1-17-23(24(33-38-17)18-3-5-19(27)6-4-18)25(36)32-9-2-10-34-11-13-35(14-12-34)21-8-7-20(28)15-22(21)37-16-26(29,30)31/h3-8,15H,2,9-14,16H2,1H3,(H,32,36)
• InChIKey: AJQJSXNBYOOGAA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	4.81
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]-5-methyl-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]-5-methyl-1,2-oxazole-4-carboxamide (CID 23447860) is 3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-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]-5-methyl-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]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccc(F)cc2)c1C(=O)NCCCN1CCN(c2ccc(F)cc2OCC(F)(F)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]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is AJQJSXNBYOOGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N4O3/c1-17-23(24(33-38-17)18-3-5-19(27)6-4-18)25(36)32-9-2-10-34-11-13-35(14-12-34)21-8-7-20(28)15-22(21)37-16-26(29,30)31/h3-8,15H,2,9-14,16H2,1H3,(H,32,36).

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

3-(4-fluorophenyl)-N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 538.52 g/mol, XLogP of 4.81, 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]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 23447860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).