5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole

C16H17FN4O3 — CID 133475093

IUPAC5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCC(c3noc(C4CC4)n3)CC2)c(F)c1
InChIInChI=1S/C16H17FN4O3/c17-13-9-12(21(22)23)3-4-14(13)20-7-5-10(6-8-20)15-18-16(24-19-15)11-1-2-11/h3-4,9-11H,1-2,5-8H2
InChIKeyZBVIPVZUWBADRA-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.38
Rot. Bonds4

About 5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole

5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 133475093) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole
PubChem CID133475093
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCC(c3noc(C4CC4)n3)CC2)c(F)c1
InChIInChI=1S/C16H17FN4O3/c17-13-9-12(21(22)23)3-4-14(13)20-7-5-10(6-8-20)15-18-16(24-19-15)11-1-2-11/h3-4,9-11H,1-2,5-8H2
InChIKeyZBVIPVZUWBADRA-UHFFFAOYSA-N
XLogP3.38
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]benzonitrile
CID 133475002
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 47066458
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
5-cyclopropyl-3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,4-oxadiazole
CID 133474987
methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
CID 133474967
(2-chloro-5-nitrophenyl)-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564525
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 133487540
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile
CID 69324215

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole (CID 133475093) is 5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(N2CCC(c3noc(C4CC4)n3)CC2)c(F)c1.
What is the InChIKey of 5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is ZBVIPVZUWBADRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c17-13-9-12(21(22)23)3-4-14(13)20-7-5-10(6-8-20)15-18-16(24-19-15)11-1-2-11/h3-4,9-11H,1-2,5-8H2.
What are the key properties of 5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole?
5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 332.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 133475093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).