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

C24H35F3N4O2 — CID 145056731

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

ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole (PubChem CID 145056731) has the molecular formula C24H35F3N4O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
• PubChem CID: 145056731
• Molecular Formula: C24H35F3N4O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.27
• IUPAC Name: ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
• SMILES: CCCC/C=C/COc1ccc(-c2noc([C@@H](C)CCCC)n2)cc1C(F)(F)F.[H]/N=C(\C)N
• InChI: InChI=1S/C22H29F3N2O2.C2H6N2/c1-4-6-8-9-10-14-28-19-13-12-17(15-18(19)22(23,24)25)20-26-21(29-27-20)16(3)11-7-5-2;1-2(3)4/h9-10,12-13,15-16H,4-8,11,14H2,1-3H3;1H3,(H3,3,4)/b10-9+;/t16-;/m0./s1
• InChIKey: KGVVLQATSRFWNT-GNRRYWCFSA-N
• XLogP: 7.12
• TPSA: 98.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	7.12
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole (CID 145056731) is ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole.

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

The canonical SMILES for ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole is CCCC/C=C/COc1ccc(-c2noc([C@@H](C)CCCC)n2)cc1C(F)(F)F.[H]/N=C(\C)N.

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

The InChIKey is KGVVLQATSRFWNT-GNRRYWCFSA-N. The full InChI is InChI=1S/C22H29F3N2O2.C2H6N2/c1-4-6-8-9-10-14-28-19-13-12-17(15-18(19)22(23,24)25)20-26-21(29-27-20)16(3)11-7-5-2;1-2(3)4/h9-10,12-13,15-16H,4-8,11,14H2,1-3H3;1H3,(H3,3,4)/b10-9+;/t16-;/m0./s1.

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

ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole has a molecular weight of 468.56 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 145056731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).