2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide

C21H20FN5O4 — CID 86934501

IUPAC2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(c2nc(-c3cccc(F)c3)no2)C1
InChIInChI=1S/C21H20FN5O4/c1-23-20(28)17-11-16(27(29)30)7-8-18(17)26-9-3-5-14(12-26)21-24-19(25-31-21)13-4-2-6-15(22)10-13/h2,4,6-8,10-11,14H,3,5,9,12H2,1H3,(H,23,28)
InChIKeyKUHYGYXDXMCKKK-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.53
Rot. Bonds5

About 2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide

2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide (PubChem CID 86934501) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide
PubChem CID86934501
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(c2nc(-c3cccc(F)c3)no2)C1
InChIInChI=1S/C21H20FN5O4/c1-23-20(28)17-11-16(27(29)30)7-8-18(17)26-9-3-5-14(12-26)21-24-19(25-31-21)13-4-2-6-15(22)10-13/h2,4,6-8,10-11,14H,3,5,9,12H2,1H3,(H,23,28)
InChIKeyKUHYGYXDXMCKKK-UHFFFAOYSA-N
XLogP3.53
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-acetyl-2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]benzonitrile
CID 133457282
2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133454478
1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 95161118
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3225907
(3R)-N-[(2S)-butan-2-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 95283267
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
2-ethyl-1-[(3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 52839769
3-(4-fluorophenyl)-5-[1-(2-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133284927
N-carbamoyl-2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]acetamide
CID 51105643
3-(3-fluorophenyl)-5-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-1,2,4-oxadiazole
CID 133482714
2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]acetic acid;hydrochloride
CID 119921304
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide (CID 86934501) is 2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(c2nc(-c3cccc(F)c3)no2)C1.
What is the InChIKey of 2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide?
The InChIKey is KUHYGYXDXMCKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-23-20(28)17-11-16(27(29)30)7-8-18(17)26-9-3-5-14(12-26)21-24-19(25-31-21)13-4-2-6-15(22)10-13/h2,4,6-8,10-11,14H,3,5,9,12H2,1H3,(H,23,28).
What are the key properties of 2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide?
2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide has a molecular weight of 425.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 86934501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).