1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone

C18H22FN3O2 — CID 4266685

IUPAC1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCCC1C2=NC(=NO2)C3=CC=C(C=C3)F
InChIInChI=1S/C18H22FN3O2/c1-18(2,3)17(23)22-11-5-4-6-14(22)16-20-15(21-24-16)12-7-9-13(19)10-8-12/h7-10,14H,4-6,11H2,1-3H3
InChIKeyWNSAWHZRVSNVBK-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.50
Rot. Bonds3

About 1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone

1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone (PubChem CID 4266685) has the molecular formula C18H22FN3O2 and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone
PubChem CID4266685
Molecular FormulaC18H22FN3O2
Molecular Weight331.40 g/mol
Exact Mass331.17
IUPAC Name1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCCC1C2=NC(=NO2)C3=CC=C(C=C3)F
InChIInChI=1S/C18H22FN3O2/c1-18(2,3)17(23)22-11-5-4-6-14(22)16-20-15(21-24-16)12-7-9-13(19)10-8-12/h7-10,14H,4-6,11H2,1-3H3
InChIKeyWNSAWHZRVSNVBK-UHFFFAOYSA-N
XLogP3.50
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity446

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone?
The IUPAC name of 1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone (CID 4266685) is 1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone?
The canonical SMILES for 1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone is CC(C)(C)C(=O)N1CCCCC1C2=NC(=NO2)C3=CC=C(C=C3)F.
What is the InChIKey of 1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone?
The InChIKey is WNSAWHZRVSNVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-18(2,3)17(23)22-11-5-4-6-14(22)16-20-15(21-24-16)12-7-9-13(19)10-8-12/h7-10,14H,4-6,11H2,1-3H3.
What are the key properties of 1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone?
1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone has a molecular weight of 331.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-{2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]piperidino}-2,2-dimethyl-1-propanone is sourced from PubChem (CID 4266685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).