[(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate

C23H27F6N5O4 — CID 121256670

About [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate

[(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate (PubChem CID 121256670) has the molecular formula C23H27F6N5O4 and a molecular weight of 551.49 g/mol. Its IUPAC name is [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate
• PubChem CID: 121256670
• Molecular Formula: C23H27F6N5O4
• Molecular Weight: 551.49 g/mol
• Exact Mass: 551.20
• IUPAC Name: [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate
• SMILES: CCC/C=C\CCOc1ccc(-c2noc([C@@H]3CCC[N+]3=C(N)N)n2)cc1C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C21H26F3N5O2.C2HF3O2/c1-2-3-4-5-6-12-30-17-10-9-14(13-15(17)21(22,23)24)18-27-19(31-28-18)16-8-7-11-29(16)20(25)26;3-2(4,5)1(6)7/h4-5,9-10,13,16H,2-3,6-8,11-12H2,1H3,(H3,25,26);(H,6,7)/b5-4-;/t16-;/m0./s1
• InChIKey: HXZHZASGCJUELJ-TVBLHPMYSA-N
• XLogP: 3.30
• TPSA: 143.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate (CID 121256670) is [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate is CCC/C=C\CCOc1ccc(-c2noc([C@@H]3CCC[N+]3=C(N)N)n2)cc1C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate?

The InChIKey is HXZHZASGCJUELJ-TVBLHPMYSA-N. The full InChI is InChI=1S/C21H26F3N5O2.C2HF3O2/c1-2-3-4-5-6-12-30-17-10-9-14(13-15(17)21(22,23)24)18-27-19(31-28-18)16-8-7-11-29(16)20(25)26;3-2(4,5)1(6)7/h4-5,9-10,13,16H,2-3,6-8,11-12H2,1H3,(H3,25,26);(H,6,7)/b5-4-;/t16-;/m0./s1.

What are the key properties of [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate?

[(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate has a molecular weight of 551.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate is sourced from PubChem (CID 121256670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).