3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

C17H13FN4O4 — CID 83290151

IUPAC3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESO=C(NCCc1nc(-c2cccc([N+](=O)[O-])c2)no1)c1cccc(F)c1
InChIInChI=1S/C17H13FN4O4/c18-13-5-1-4-12(9-13)17(23)19-8-7-15-20-16(21-26-15)11-3-2-6-14(10-11)22(24)25/h1-6,9-10H,7-8H2,(H,19,23)
InChIKeyJPCOZBFPIVKJKF-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.76
Rot. Bonds6

About 3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 83290151) has the molecular formula C17H13FN4O4 and a molecular weight of 356.31 g/mol. Its IUPAC name is 3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
PubChem CID83290151
Molecular FormulaC17H13FN4O4
Molecular Weight356.31 g/mol
Exact Mass356.09
IUPAC Name3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESO=C(NCCc1nc(-c2cccc([N+](=O)[O-])c2)no1)c1cccc(F)c1
InChIInChI=1S/C17H13FN4O4/c18-13-5-1-4-12(9-13)17(23)19-8-7-15-20-16(21-26-15)11-3-2-6-14(10-11)22(24)25/h1-6,9-10H,7-8H2,(H,19,23)
InChIKeyJPCOZBFPIVKJKF-UHFFFAOYSA-N
XLogP2.76
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
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

N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 51064745
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83290008
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 4897697
N-cyclohexyl-3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290146
3-fluoro-N-[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323620
3,4-difluoro-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323773
3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083765
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7216589
4-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323732

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 83290151) is 3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is O=C(NCCc1nc(-c2cccc([N+](=O)[O-])c2)no1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The InChIKey is JPCOZBFPIVKJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4/c18-13-5-1-4-12(9-13)17(23)19-8-7-15-20-16(21-26-15)11-3-2-6-14(10-11)22(24)25/h1-6,9-10H,7-8H2,(H,19,23).
What are the key properties of 3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 356.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 83290151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).