ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C25H39F3N4O2 — CID 145056686

About ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 145056686) has the molecular formula C25H39F3N4O2 and a molecular weight of 484.61 g/mol. Its IUPAC name is ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• PubChem CID: 145056686
• Molecular Formula: C25H39F3N4O2
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.30
• IUPAC Name: ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• SMILES: CCCCCCCCOc1ccc(-c2noc([C@@H](C)CCCC)n2)cc1C(F)(F)F.[H]/N=C(\C)N
• InChI: InChI=1S/C23H33F3N2O2.C2H6N2/c1-4-6-8-9-10-11-15-29-20-14-13-18(16-19(20)23(24,25)26)21-27-22(30-28-21)17(3)12-7-5-2;1-2(3)4/h13-14,16-17H,4-12,15H2,1-3H3;1H3,(H3,3,4)/t17-;/m0./s1
• InChIKey: YABAYIBGHLMNTD-LMOVPXPDSA-N
• XLogP: 7.73
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 145056686) is ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CCCCCCCCOc1ccc(-c2noc([C@@H](C)CCCC)n2)cc1C(F)(F)F.[H]/N=C(\C)N.

What is the InChIKey of ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The InChIKey is YABAYIBGHLMNTD-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H33F3N2O2.C2H6N2/c1-4-6-8-9-10-11-15-29-20-14-13-18(16-19(20)23(24,25)26)21-27-22(30-28-21)17(3)12-7-5-2;1-2(3)4/h13-14,16-17H,4-12,15H2,1-3H3;1H3,(H3,3,4)/t17-;/m0./s1.

What are the key properties of ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 484.61 g/mol, XLogP of 7.73, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 145056686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).