N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene

C21H25BrF3N3O2 — CID 154683455

About N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene

N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene (PubChem CID 154683455) has the molecular formula C21H25BrF3N3O2 and a molecular weight of 488.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene
• PubChem CID: 154683455
• Molecular Formula: C21H25BrF3N3O2
• Molecular Weight: 488.35 g/mol
• Exact Mass: 487.11
• IUPAC Name: N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene
• SMILES: C=C.C=C(F)CCC(=O)N(CCCCCc1nc(C(F)F)no1)c1cccc(Br)c1
• InChI: InChI=1S/C19H21BrF3N3O2.C2H4/c1-13(21)9-10-17(27)26(15-7-5-6-14(20)12-15)11-4-2-3-8-16-24-19(18(22)23)25-28-16;1-2/h5-7,12,18H,1-4,8-11H2;1-2H2
• InChIKey: IUODZPJPPGSCDC-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.35
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene?

The IUPAC name of N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene (CID 154683455) is N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene.

What is the SMILES notation for N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene?

The canonical SMILES for N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene is C=C.C=C(F)CCC(=O)N(CCCCCc1nc(C(F)F)no1)c1cccc(Br)c1.

What is the InChIKey of N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene?

The InChIKey is IUODZPJPPGSCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N3O2.C2H4/c1-13(21)9-10-17(27)26(15-7-5-6-14(20)12-15)11-4-2-3-8-16-24-19(18(22)23)25-28-16;1-2/h5-7,12,18H,1-4,8-11H2;1-2H2.

What are the key properties of N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene?

N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene has a molecular weight of 488.35 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-N-[5-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]pentyl]-4-fluoropent-4-enamide;ethene is sourced from PubChem (CID 154683455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).