[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone

C20H17FN4O4 — CID 4010347

IUPAC[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C20H17FN4O4/c21-16-6-4-13(5-7-16)18-22-19(29-23-18)14-8-10-24(11-9-14)20(26)15-2-1-3-17(12-15)25(27)28/h1-7,12,14H,8-11H2
InChIKeyAIIVZFIEQGDFNN-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.80
Rot. Bonds4

About [4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone

[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 4010347) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID4010347
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIInChI=1S/C20H17FN4O4/c21-16-6-4-13(5-7-16)18-22-19(29-23-18)14-8-10-24(11-9-14)20(26)15-2-1-3-17(12-15)25(27)28/h1-7,12,14H,8-11H2
InChIKeyAIIVZFIEQGDFNN-UHFFFAOYSA-N
XLogP3.80
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3225907
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53032681
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 4667909
4-[5-[1-(4-fluorobenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-(3-fluorophenyl)benzamide
CID 53131838
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 91946461
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 50925897
(3-methyl-4-nitrophenyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 53051352
[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42760683
(3-nitrophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7415815
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46096481
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4000498
[(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 1457577

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone (CID 4010347) is [4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1.
What is the InChIKey of [4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is AIIVZFIEQGDFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c21-16-6-4-13(5-7-16)18-22-19(29-23-18)14-8-10-24(11-9-14)20(26)15-2-1-3-17(12-15)25(27)28/h1-7,12,14H,8-11H2.
What are the key properties of [4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 396.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 4010347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).