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

C20H25F3N5O2+ — CID 140927087

IUPAC[(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
SMILESCCCC=CCOc1ccc(-c2noc([C@@H]3CCC[N+]3=C(N)N)n2)cc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O2/c1-2-3-4-5-11-29-16-9-8-13(12-14(16)20(21,22)23)17-26-18(30-27-17)15-7-6-10-28(15)19(24)25/h4-5,8-9,12,15H,2-3,6-7,10-11H2,1H3,(H3,24,25)/p+1/t15-/m0/s1
InChIKeyIVKVKPLSTYRHLL-HNNXBMFYSA-O
MW424.45 g/mol
LogP3.61
Rot. Bonds7

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

[(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine (PubChem CID 140927087) has the molecular formula C20H25F3N5O2+ and a molecular weight of 424.45 g/mol. Its IUPAC name is [(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine.

Molecular Properties

Compound Name[(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
PubChem CID140927087
Molecular FormulaC20H25F3N5O2+
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name[(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
SMILESCCCC=CCOc1ccc(-c2noc([C@@H]3CCC[N+]3=C(N)N)n2)cc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O2/c1-2-3-4-5-11-29-16-9-8-13(12-14(16)20(21,22)23)17-26-18(30-27-17)15-7-6-10-28(15)19(24)25/h4-5,8-9,12,15H,2-3,6-7,10-11H2,1H3,(H3,24,25)/p+1/t15-/m0/s1
InChIKeyIVKVKPLSTYRHLL-HNNXBMFYSA-O
XLogP3.61
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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
2,2,2-trifluoroacetate;[(2S)-2-[3-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 131965276
[(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 131965191
[(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
CID 131965168
[(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
CID 121256814
3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 155353226
[(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
CID 121256929
2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256854
ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
CID 145056731
(2S)-2-[3-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121256790
(2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide
CID 158293271
ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-[(E)-oct-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 145378454

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine?
The IUPAC name of [(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine (CID 140927087) is [(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine.
What is the SMILES notation for [(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine?
The canonical SMILES for [(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine is CCCC=CCOc1ccc(-c2noc([C@@H]3CCC[N+]3=C(N)N)n2)cc1C(F)(F)F.
What is the InChIKey of [(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine?
The InChIKey is IVKVKPLSTYRHLL-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H24F3N5O2/c1-2-3-4-5-11-29-16-9-8-13(12-14(16)20(21,22)23)17-26-18(30-27-17)15-7-6-10-28(15)19(24)25/h4-5,8-9,12,15H,2-3,6-7,10-11H2,1H3,(H3,24,25)/p+1/t15-/m0/s1.
What are the key properties of [(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine?
[(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine has a molecular weight of 424.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine is sourced from PubChem (CID 140927087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).