3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one

C20H23FN4O4 — CID 55406914

IUPAC3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H23FN4O4/c21-15-5-3-14(4-6-15)19-22-17(29-23-19)7-8-18(26)24-9-11-25(12-10-24)20(27)16-2-1-13-28-16/h3-6,16H,1-2,7-13H2
InChIKeyIUTPOBYASOFQAU-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.66
Rot. Bonds5

About 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 55406914) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID55406914
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H23FN4O4/c21-15-5-3-14(4-6-15)19-22-17(29-23-19)7-8-18(26)24-9-11-25(12-10-24)20(27)16-2-1-13-28-16/h3-6,16H,1-2,7-13H2
InChIKeyIUTPOBYASOFQAU-UHFFFAOYSA-N
XLogP1.66
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39580767
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 53003963
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9225773
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46413408
[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 93074923
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100764370
1-(4-aminopiperidin-1-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119375212
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95277119
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 38910307
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 27661448
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 39581934

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one (CID 55406914) is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one is O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is IUTPOBYASOFQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c21-15-5-3-14(4-6-15)19-22-17(29-23-19)7-8-18(26)24-9-11-25(12-10-24)20(27)16-2-1-13-28-16/h3-6,16H,1-2,7-13H2.
What are the key properties of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 402.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55406914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).