3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole

C18H16FN5O3 — CID 133282085

IUPAC3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)nc1
InChIInChI=1S/C18H16FN5O3/c19-14-5-3-12(4-6-14)17-21-18(27-22-17)13-2-1-9-23(11-13)16-8-7-15(10-20-16)24(25)26/h3-8,10,13H,1-2,9,11H2
InChIKeyVGRRQMSWDLEOFD-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.56
Rot. Bonds4

About 3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole

3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 133282085) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole
PubChem CID133282085
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)nc1
InChIInChI=1S/C18H16FN5O3/c19-14-5-3-12(4-6-14)17-21-18(27-22-17)13-2-1-9-23(11-13)16-8-7-15(10-20-16)24(25)26/h3-8,10,13H,1-2,9,11H2
InChIKeyVGRRQMSWDLEOFD-UHFFFAOYSA-N
XLogP3.56
TPSA98.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-5-[1-(2-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133284927
3-(4-fluorophenyl)-5-[1-(3-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133282045
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3225907
[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone
CID 11166491
1-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-3-amine
CID 56769926
5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 3225924
(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;sulfane
CID 160506516
3-(4-fluorophenyl)-5-[(3S)-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
CID 52502199
[(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]piperidin-1-yl]-(oxan-4-yl)methanone
CID 68924485
methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 52501996
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 4010347

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole (CID 133282085) is 3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)nc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is VGRRQMSWDLEOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c19-14-5-3-12(4-6-14)17-21-18(27-22-17)13-2-1-9-23(11-13)16-8-7-15(10-20-16)24(25)26/h3-8,10,13H,1-2,9,11H2.
What are the key properties of 3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole?
3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 369.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[1-(5-nitro-2-pyridinyl)piperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 133282085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).