3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide

C26H20F3N3O3 — CID 78111196

About 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide

3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide (PubChem CID 78111196) has the molecular formula C26H20F3N3O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide
• PubChem CID: 78111196
• Molecular Formula: C26H20F3N3O3
• Molecular Weight: 479.46 g/mol
• Exact Mass: 479.15
• IUPAC Name: 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccccc1)NC(COc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1
• InChI: InChI=1S/C26H20F3N3O3/c27-26(28,29)25-31-24(32-35-25)20-12-14-21(15-13-20)34-17-22(19-9-5-2-6-10-19)30-23(33)16-11-18-7-3-1-4-8-18/h1-16,22H,17H2,(H,30,33)
• InChIKey: JADPCCKCVFPWPF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide?

The IUPAC name of 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide (CID 78111196) is 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide.

What is the SMILES notation for 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide?

The canonical SMILES for 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide is O=C(C=Cc1ccccc1)NC(COc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1.

What is the InChIKey of 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide?

The InChIKey is JADPCCKCVFPWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3/c27-26(28,29)25-31-24(32-35-25)20-12-14-21(15-13-20)34-17-22(19-9-5-2-6-10-19)30-23(33)16-11-18-7-3-1-4-8-18/h1-16,22H,17H2,(H,30,33).

What are the key properties of 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide?

3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide has a molecular weight of 479.46 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 78111196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).