3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole

C17H18F3N3O2 — CID 166763514

IUPAC3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESC=CCCOc1ccc(-c2noc(C3CCCN3)n2)cc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O2/c1-2-3-9-24-14-7-6-11(10-12(14)17(18,19)20)15-22-16(25-23-15)13-5-4-8-21-13/h2,6-7,10,13,21H,1,3-5,8-9H2
InChIKeyCHAOTWUVUZWLNE-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.13
Rot. Bonds6

About 3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole

3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole (PubChem CID 166763514) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
PubChem CID166763514
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESC=CCCOc1ccc(-c2noc(C3CCCN3)n2)cc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O2/c1-2-3-9-24-14-7-6-11(10-12(14)17(18,19)20)15-22-16(25-23-15)13-5-4-8-21-13/h2,6-7,10,13,21H,1,3-5,8-9H2
InChIKeyCHAOTWUVUZWLNE-UHFFFAOYSA-N
XLogP4.13
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 155353226
5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole
CID 131981134
4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol
CID 136967991
3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 155353151
3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 166763496
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 154660648
3-(3,4-dimethoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93251332
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388
3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 106950830
3-naphthalen-2-yl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900526
(2S,3S)-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 121266342
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 3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole (CID 166763514) is 3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole is C=CCCOc1ccc(-c2noc(C3CCCN3)n2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The InChIKey is CHAOTWUVUZWLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-2-3-9-24-14-7-6-11(10-12(14)17(18,19)20)15-22-16(25-23-15)13-5-4-8-21-13/h2,6-7,10,13,21H,1,3-5,8-9H2.
What are the key properties of 3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole has a molecular weight of 353.34 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 166763514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).