N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide

C20H17BrF3N3O4 — CID 90059572

About N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide

N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 90059572) has the molecular formula C20H17BrF3N3O4 and a molecular weight of 500.27 g/mol. Its IUPAC name is N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 90059572
• Molecular Formula: C20H17BrF3N3O4
• Molecular Weight: 500.27 g/mol
• Exact Mass: 499.04
• IUPAC Name: N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C=C/C(=C\C(=C)Br)CC(=O)C(C)NC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
• InChI: InChI=1S/C20H17BrF3N3O4/c1-4-13(9-11(2)21)10-16(28)12(3)25-18(29)19-26-17(27-31-19)14-5-7-15(8-6-14)30-20(22,23)24/h4-9,12H,1-2,10H2,3H3,(H,25,29)/b13-9+
• InChIKey: KJQUXCMYRBFARI-UKTHLTGXSA-N
• XLogP: 4.73
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.27
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide (CID 90059572) is N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide is C=C/C(=C\C(=C)Br)CC(=O)C(C)NC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1.

What is the InChIKey of N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is KJQUXCMYRBFARI-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H17BrF3N3O4/c1-4-13(9-11(2)21)10-16(28)12(3)25-18(29)19-26-17(27-31-19)14-5-7-15(8-6-14)30-20(22,23)24/h4-9,12H,1-2,10H2,3H3,(H,25,29)/b13-9+.

What are the key properties of N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?

N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 500.27 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-7-bromo-5-ethenyl-3-oxoocta-5,7-dien-2-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 90059572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).