2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

C11H11F4N3O2 — CID 166417496

IUPAC2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(c2nc(C)no2)(C(F)(F)F)C1
InChIInChI=1S/C11H11F4N3O2/c1-6(12)8(19)18-4-3-10(5-18,11(13,14)15)9-16-7(2)17-20-9/h1,3-5H2,2H3
InChIKeyWQJOTMXRMXOJHF-UHFFFAOYSA-N
MW293.22 g/mol
LogP1.89
Rot. Bonds2

About 2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166417496) has the molecular formula C11H11F4N3O2 and a molecular weight of 293.22 g/mol. Its IUPAC name is 2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166417496
Molecular FormulaC11H11F4N3O2
Molecular Weight293.22 g/mol
Exact Mass293.08
IUPAC Name2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCC(c2nc(C)no2)(C(F)(F)F)C1
InChIInChI=1S/C11H11F4N3O2/c1-6(12)8(19)18-4-3-10(5-18,11(13,14)15)9-16-7(2)17-20-9/h1,3-5H2,2H3
InChIKeyWQJOTMXRMXOJHF-UHFFFAOYSA-N
XLogP1.89
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3-Tert-butyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 127417127
1-[3-(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126832351
4-[3-(3,3-Dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 131961565
4-Amino-1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3,3-difluorobutan-1-one
CID 132405077
3-(2,2-Difluoroethoxy)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 132405615
1-[4-[3-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166406386
4-Methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one
CID 167815211
5-(1,3-Dimethylpyrrolidin-3-yl)-3-methyl-1,2,4-oxadiazole
CID 21476650
1-[3-(3-Methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 153638593
2,2-Dimethyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 110256047
1-[3-(3-Methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 110269216
1-[3-(3-Methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 132317339

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 166417496) is 2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCC(c2nc(C)no2)(C(F)(F)F)C1.
What is the InChIKey of 2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WQJOTMXRMXOJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N3O2/c1-6(12)8(19)18-4-3-10(5-18,11(13,14)15)9-16-7(2)17-20-9/h1,3-5H2,2H3.
What are the key properties of 2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 293.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166417496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).