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

C26H22F9N5O4 — CID 131965276

IUPAC2,2,2-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
SMILESNC(N)=[N+]1CCC[C@H]1c1nc(-c2ccc(OC/C=C/c3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)no1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H21F6N5O2.C2HF3O2/c25-23(26,27)16-6-1-4-14(12-16)5-3-11-36-19-9-8-15(13-17(19)24(28,29)30)20-33-21(37-34-20)18-7-2-10-35(18)22(31)32;3-2(4,5)1(6)7/h1,3-6,8-9,12-13,18H,2,7,10-11H2,(H3,31,32);(H,6,7)/b5-3+;/t18-;/m0./s1
InChIKeyULPKBCDAUVKBRJ-DBFXJJBQSA-N
MW639.48 g/mol
LogP4.29
Rot. Bonds6

About 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

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 (PubChem CID 131965276) has the molecular formula C26H22F9N5O4 and a molecular weight of 639.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-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
PubChem CID131965276
Molecular FormulaC26H22F9N5O4
Molecular Weight639.48 g/mol
Exact Mass639.15
IUPAC Name2,2,2-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
SMILESNC(N)=[N+]1CCC[C@H]1c1nc(-c2ccc(OC/C=C/c3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)no1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H21F6N5O2.C2HF3O2/c25-23(26,27)16-6-1-4-14(12-16)5-3-11-36-19-9-8-15(13-17(19)24(28,29)30)20-33-21(37-34-20)18-7-2-10-35(18)22(31)32;3-2(4,5)1(6)7/h1,3-6,8-9,12-13,18H,2,7,10-11H2,(H3,31,32);(H,6,7)/b5-3+;/t18-;/m0./s1
InChIKeyULPKBCDAUVKBRJ-DBFXJJBQSA-N
XLogP4.29
TPSA143.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 140927087
[(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
(2S)-2-[3-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981537
(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
[(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 131965191
3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 166763547
(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-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 131965040
[(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
[(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
CID 121256814
[(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
CID 131965168
2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256854

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)=[N+]1CCC[C@H]1c1nc(-c2ccc(OC/C=C/c3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)no1.O=C([O-])C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ULPKBCDAUVKBRJ-DBFXJJBQSA-N. The full InChI is InChI=1S/C24H21F6N5O2.C2HF3O2/c25-23(26,27)16-6-1-4-14(12-16)5-3-11-36-19-9-8-15(13-17(19)24(28,29)30)20-33-21(37-34-20)18-7-2-10-35(18)22(31)32;3-2(4,5)1(6)7/h1,3-6,8-9,12-13,18H,2,7,10-11H2,(H3,31,32);(H,6,7)/b5-3+;/t18-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 639.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131965276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).