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

C33H34F4N4O3 — CID 22621984

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

N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-5-(2-phenylethyl)-1,2-oxazole-4-carboxamide (PubChem CID 22621984) has the molecular formula C33H34F4N4O3 and a molecular weight of 610.65 g/mol. Its IUPAC name is N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-5-(2-phenylethyl)-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-5-(2-phenylethyl)-1,2-oxazole-4-carboxamide
• PubChem CID: 22621984
• Molecular Formula: C33H34F4N4O3
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.26
• IUPAC Name: N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-5-(2-phenylethyl)-1,2-oxazole-4-carboxamide
• SMILES: O=C(NCCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1)c1c(-c2ccccc2)noc1CCc1ccccc1
• InChI: InChI=1S/C33H34F4N4O3/c34-26-13-14-27(29(22-26)43-23-33(35,36)37)41-20-18-40(19-21-41)17-7-16-38-32(42)30-28(15-12-24-8-3-1-4-9-24)44-39-31(30)25-10-5-2-6-11-25/h1-6,8-11,13-14,22H,7,12,15-21,23H2,(H,38,42)
• InChIKey: MVIKXLCFXZBTDQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	6.15
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-5-(2-phenylethyl)-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-5-(2-phenylethyl)-1,2-oxazole-4-carboxamide (CID 22621984) is N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-5-(2-phenylethyl)-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-5-(2-phenylethyl)-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-5-(2-phenylethyl)-1,2-oxazole-4-carboxamide is O=C(NCCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1)c1c(-c2ccccc2)noc1CCc1ccccc1.

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

The InChIKey is MVIKXLCFXZBTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N4O3/c34-26-13-14-27(29(22-26)43-23-33(35,36)37)41-20-18-40(19-21-41)17-7-16-38-32(42)30-28(15-12-24-8-3-1-4-9-24)44-39-31(30)25-10-5-2-6-11-25/h1-6,8-11,13-14,22H,7,12,15-21,23H2,(H,38,42).

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

N-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3-phenyl-5-(2-phenylethyl)-1,2-oxazole-4-carboxamide has a molecular weight of 610.65 g/mol, XLogP of 6.15, 12 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-5-(2-phenylethyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 22621984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).