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

C20H17F2N3O3 — CID 126780599

IUPAC1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCc1cc(N2CC(c3nc(COc4cccc(F)c4)no3)CC2=O)ccc1F
InChIInChI=1S/C20H17F2N3O3/c1-12-7-15(5-6-17(12)22)25-10-13(8-19(25)26)20-23-18(24-28-20)11-27-16-4-2-3-14(21)9-16/h2-7,9,13H,8,10-11H2,1H3
InChIKeyAFRIOKKJXXBSJA-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.76
Rot. Bonds5

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

1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 126780599) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID126780599
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCc1cc(N2CC(c3nc(COc4cccc(F)c4)no3)CC2=O)ccc1F
InChIInChI=1S/C20H17F2N3O3/c1-12-7-15(5-6-17(12)22)25-10-13(8-19(25)26)20-23-18(24-28-20)11-27-16-4-2-3-14(21)9-16/h2-7,9,13H,8,10-11H2,1H3
InChIKeyAFRIOKKJXXBSJA-UHFFFAOYSA-N
XLogP3.76
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 126781592
5-cyclopropyl-3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 63861878
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
(4S)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(4-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 93492773
(4S)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 93492650
4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 91906730
(4R)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 93492799
3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
CID 95066034
(4R)-1-(4-chlorophenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 51896227
(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 51894123
(4S)-1-(3-fluoro-4-methylphenyl)-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 41015242

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 126780599) is 1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is Cc1cc(N2CC(c3nc(COc4cccc(F)c4)no3)CC2=O)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is AFRIOKKJXXBSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-12-7-15(5-6-17(12)22)25-10-13(8-19(25)26)20-23-18(24-28-20)11-27-16-4-2-3-14(21)9-16/h2-7,9,13H,8,10-11H2,1H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 385.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 126780599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).