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

C18H22FN3O2 — CID 95161118

IUPAC1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1
InChIInChI=1S/C18H22FN3O2/c1-12(2)9-16(23)22-8-4-6-14(11-22)18-20-17(21-24-18)13-5-3-7-15(19)10-13/h3,5,7,10,12,14H,4,6,8-9,11H2,1-2H3/t14-/m0/s1
InChIKeyDYFMVTHPADLRSU-AWEZNQCLSA-N
MW331.39 g/mol
LogP3.63
Rot. Bonds4

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

1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 95161118) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID95161118
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1
InChIInChI=1S/C18H22FN3O2/c1-12(2)9-16(23)22-8-4-6-14(11-22)18-20-17(21-24-18)13-5-3-7-15(19)10-13/h3,5,7,10,12,14H,4,6,8-9,11H2,1-2H3/t14-/m0/s1
InChIKeyDYFMVTHPADLRSU-AWEZNQCLSA-N
XLogP3.63
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(2S)-butan-2-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 95283267
2-ethyl-1-[(3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 52839769
1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 812533
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 3226063
2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]acetic acid;hydrochloride
CID 119921304
N-[3-[5-[(3S)-1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 95092407
N-carbamoyl-2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]acetamide
CID 51105643
(3-fluorophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226144
2-methoxy-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 3879155
N-[2-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 70313533
1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 42760280

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 95161118) is 1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1.
What is the InChIKey of 1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is DYFMVTHPADLRSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12(2)9-16(23)22-8-4-6-14(11-22)18-20-17(21-24-18)13-5-3-7-15(19)10-13/h3,5,7,10,12,14H,4,6,8-9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one?
1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 331.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 95161118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).