1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

C21H20FN3O3 — CID 126781592

IUPAC1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCCc1ccc(N2CC(c3nc(COc4cccc(F)c4)no3)CC2=O)cc1
InChIInChI=1S/C21H20FN3O3/c1-2-14-6-8-17(9-7-14)25-12-15(10-20(25)26)21-23-19(24-28-21)13-27-18-5-3-4-16(22)11-18/h3-9,11,15H,2,10,12-13H2,1H3
InChIKeyYEAKEHCQCXGIRO-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.87
Rot. Bonds6

About 1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 126781592) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID126781592
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCCc1ccc(N2CC(c3nc(COc4cccc(F)c4)no3)CC2=O)cc1
InChIInChI=1S/C21H20FN3O3/c1-2-14-6-8-17(9-7-14)25-12-15(10-20(25)26)21-23-19(24-28-21)13-27-18-5-3-4-16(22)11-18/h3-9,11,15H,2,10,12-13H2,1H3
InChIKeyYEAKEHCQCXGIRO-UHFFFAOYSA-N
XLogP3.87
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 126780599
(4S)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 93492650
5-cyclopropyl-3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 63861878
1-(4-ethylphenyl)-4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one;hydrochloride
CID 120868561
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-1-(1H-pyrazol-4-yl)pyrrolidin-2-one
CID 166224064
1-[4-[(3-fluorophenyl)methoxy]phenyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 67011889
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 53083530
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 120892896
(4S)-4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 95072037
4-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 53083529
1-(4-ethylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 16956006
(4R)-1-(4-ethylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 41455288

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 126781592) is 1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is CCc1ccc(N2CC(c3nc(COc4cccc(F)c4)no3)CC2=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is YEAKEHCQCXGIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-2-14-6-8-17(9-7-14)25-12-15(10-20(25)26)21-23-19(24-28-21)13-27-18-5-3-4-16(22)11-18/h3-9,11,15H,2,10,12-13H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 381.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 126781592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).