(2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one

C21H28FN3O2 — CID 7415224

IUPAC(2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCCC[C@H]1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H28FN3O2/c1-3-5-8-15(4-2)21(26)25-14-7-6-9-18(25)20-23-19(24-27-20)16-10-12-17(22)13-11-16/h10-13,15,18H,3-9,14H2,1-2H3/t15-,18-/m0/s1
InChIKeyQQKZMIKACGVJEK-YJBOKZPZSA-N
MW373.47 g/mol
LogP5.15
Rot. Bonds7

About (2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one

(2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one (PubChem CID 7415224) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is (2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
PubChem CID7415224
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name(2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCCC[C@H]1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H28FN3O2/c1-3-5-8-15(4-2)21(26)25-14-7-6-9-18(25)20-23-19(24-27-20)16-10-12-17(22)13-11-16/h10-13,15,18H,3-9,14H2,1-2H3/t15-,18-/m0/s1
InChIKeyQQKZMIKACGVJEK-YJBOKZPZSA-N
XLogP5.15
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]hexan-1-one
CID 7236978
cyclopropyl-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760653
(2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 7338284
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
2-ethyl-1-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1453889
3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 4559091
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]heptan-1-one
CID 4310348
1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 812478
1-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 812538
N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42767293
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 3557408

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The IUPAC name of (2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one (CID 7415224) is (2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for (2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The canonical SMILES for (2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one is CCCC[C@H](CC)C(=O)N1CCCC[C@H]1c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of (2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
The InChIKey is QQKZMIKACGVJEK-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-3-5-8-15(4-2)21(26)25-14-7-6-9-18(25)20-23-19(24-27-20)16-10-12-17(22)13-11-16/h10-13,15,18H,3-9,14H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one?
(2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one has a molecular weight of 373.47 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 7415224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).