3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C17H19ClFN3O2 — CID 4559091

IUPAC3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCC1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H19ClFN3O2/c1-17(2,10-18)16(23)22-9-3-4-13(22)15-20-14(21-24-15)11-5-7-12(19)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyGAEXJZJXIJPJPM-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.80
Rot. Bonds4

About 3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 4559091) has the molecular formula C17H19ClFN3O2 and a molecular weight of 351.81 g/mol. Its IUPAC name is 3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID4559091
Molecular FormulaC17H19ClFN3O2
Molecular Weight351.81 g/mol
Exact Mass351.11
IUPAC Name3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCC1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H19ClFN3O2/c1-17(2,10-18)16(23)22-9-3-4-13(22)15-20-14(21-24-15)11-5-7-12(19)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyGAEXJZJXIJPJPM-UHFFFAOYSA-N
XLogP3.80
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7271165
cyclohexyl-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 813131
(2R)-N-tert-butyl-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 812741
cyclopropyl-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760653
1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one
CID 7236978
(4-fluorophenyl)-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4258624
(4-fluorophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813072
2-(2-chlorophenyl)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91906361
(2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 7338284
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
(2-ethoxyphenyl)-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91888643

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 4559091) is 3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(CCl)C(=O)N1CCCC1c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is GAEXJZJXIJPJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2/c1-17(2,10-18)16(23)22-9-3-4-13(22)15-20-14(21-24-15)11-5-7-12(19)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of 3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 351.81 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 4559091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).