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

C25H26F4N4O3 — CID 23447869

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

N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 23447869) has the molecular formula C25H26F4N4O3 and a molecular weight of 506.50 g/mol. Its IUPAC name is N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide
• PubChem CID: 23447869
• Molecular Formula: C25H26F4N4O3
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.19
• IUPAC Name: N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide
• SMILES: O=C(NCCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1)c1conc1-c1ccccc1
• InChI: InChI=1S/C25H26F4N4O3/c26-19-7-8-21(22(15-19)35-17-25(27,28)29)33-13-11-32(12-14-33)10-4-9-30-24(34)20-16-36-31-23(20)18-5-2-1-3-6-18/h1-3,5-8,15-16H,4,9-14,17H2,(H,30,34)
• InChIKey: VYMRMWQILRQHOS-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	4.36
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-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide (CID 23447869) is N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide.

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

The canonical SMILES for N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide is O=C(NCCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1)c1conc1-c1ccccc1.

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

The InChIKey is VYMRMWQILRQHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O3/c26-19-7-8-21(22(15-19)35-17-25(27,28)29)33-13-11-32(12-14-33)10-4-9-30-24(34)20-16-36-31-23(20)18-5-2-1-3-6-18/h1-3,5-8,15-16H,4,9-14,17H2,(H,30,34).

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

N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 506.50 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 23447869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).