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

C22H22FN3O2 — CID 7338284

IUPAC(2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)cc2)no1)c1ccccc1
InChIInChI=1S/C22H22FN3O2/c1-2-18(15-7-4-3-5-8-15)22(27)26-14-6-9-19(26)21-24-20(25-28-21)16-10-12-17(23)13-11-16/h3-5,7-8,10-13,18-19H,2,6,9,14H2,1H3/t18-,19-/m0/s1
InChIKeyWMGSHTCHCGCOEB-OALUTQOASA-N
MW379.44 g/mol
LogP4.73
Rot. Bonds5

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

(2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one (PubChem CID 7338284) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one
PubChem CID7338284
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name(2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)cc2)no1)c1ccccc1
InChIInChI=1S/C22H22FN3O2/c1-2-18(15-7-4-3-5-8-15)22(27)26-14-6-9-19(26)21-24-20(25-28-21)16-10-12-17(23)13-11-16/h3-5,7-8,10-13,18-19H,2,6,9,14H2,1H3/t18-,19-/m0/s1
InChIKeyWMGSHTCHCGCOEB-OALUTQOASA-N
XLogP4.73
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 42765295
(2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 7414308
(4-fluorophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813072
(2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7415224
2-phenyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 42760576
(2-ethoxyphenyl)-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91888643
1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one
CID 7236978
1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 91888653
3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 4559091
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 42760385
[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7271165
2-(2-chlorophenyl)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 91906361

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one (CID 7338284) is (2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)cc2)no1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is WMGSHTCHCGCOEB-OALUTQOASA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-2-18(15-7-4-3-5-8-15)22(27)26-14-6-9-19(26)21-24-20(25-28-21)16-10-12-17(23)13-11-16/h3-5,7-8,10-13,18-19H,2,6,9,14H2,1H3/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 379.44 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 7338284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).