(2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide

C23H21F4N5O3 — CID 158293271

IUPAC(2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide
SMILESN/C(=N/O)N1CCC[C@H]1c1nc(-c2ccc(OC/C=C/c3ccc(F)cc3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C23H21F4N5O3/c24-16-8-5-14(6-9-16)3-2-12-34-19-10-7-15(13-17(19)23(25,26)27)20-29-21(35-31-20)18-4-1-11-32(18)22(28)30-33/h2-3,5-10,13,18,33H,1,4,11-12H2,(H2,28,30)/b3-2+/t18-/m0/s1
InChIKeyGLPMGAHKZMLQKP-DCKQQPRJSA-N
MW491.45 g/mol
LogP4.83
Rot. Bonds6

About (2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide

(2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide (PubChem CID 158293271) has the molecular formula C23H21F4N5O3 and a molecular weight of 491.45 g/mol. Its IUPAC name is (2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide
PubChem CID158293271
Molecular FormulaC23H21F4N5O3
Molecular Weight491.45 g/mol
Exact Mass491.16
IUPAC Name(2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide
SMILESN/C(=N/O)N1CCC[C@H]1c1nc(-c2ccc(OC/C=C/c3ccc(F)cc3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C23H21F4N5O3/c24-16-8-5-14(6-9-16)3-2-12-34-19-10-7-15(13-17(19)23(25,26)27)20-29-21(35-31-20)18-4-1-11-32(18)22(28)30-33/h2-3,5-10,13,18,33H,1,4,11-12H2,(H2,28,30)/b3-2+/t18-/m0/s1
InChIKeyGLPMGAHKZMLQKP-DCKQQPRJSA-N
XLogP4.83
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981537
(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
2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256854
(2S)-2-[3-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide
CID 145378612
N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide
CID 177047821
(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide
CID 177047805
(2S)-N'-hydroxy-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981528
(2S,3S)-N',3-dihydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 171931454
tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 155353119
(2S)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 177047826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (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) is (2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide is N/C(=N/O)N1CCC[C@H]1c1nc(-c2ccc(OC/C=C/c3ccc(F)cc3)c(C(F)(F)F)c2)no1.
What is the InChIKey of (2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is GLPMGAHKZMLQKP-DCKQQPRJSA-N. The full InChI is InChI=1S/C23H21F4N5O3/c24-16-8-5-14(6-9-16)3-2-12-34-19-10-7-15(13-17(19)23(25,26)27)20-29-21(35-31-20)18-4-1-11-32(18)22(28)30-33/h2-3,5-10,13,18,33H,1,4,11-12H2,(H2,28,30)/b3-2+/t18-/m0/s1.
What are the key properties of (2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide?
(2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 491.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 158293271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).