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

C21H13FN4O4 — CID 2044985

IUPAC2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1-c1nc(-c2ccccc2F)no1
InChIInChI=1S/C21H13FN4O4/c22-18-11-4-3-10-17(18)19-24-21(30-25-19)16-9-2-1-8-15(16)20(27)23-13-6-5-7-14(12-13)26(28)29/h1-12H,(H,23,27)
InChIKeyUXILVYCFBYXOOI-UHFFFAOYSA-N
MW404.36 g/mol
LogP4.70
Rot. Bonds5

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

2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide (PubChem CID 2044985) has the molecular formula C21H13FN4O4 and a molecular weight of 404.36 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide
PubChem CID2044985
Molecular FormulaC21H13FN4O4
Molecular Weight404.36 g/mol
Exact Mass404.09
IUPAC Name2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1-c1nc(-c2ccccc2F)no1
InChIInChI=1S/C21H13FN4O4/c22-18-11-4-3-10-17(18)19-24-21(30-25-19)16-9-2-1-8-15(16)20(27)23-13-6-5-7-14(12-13)26(28)29/h1-12H,(H,23,27)
InChIKeyUXILVYCFBYXOOI-UHFFFAOYSA-N
XLogP4.70
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 54.70
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

2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide
CID 2231217
2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
2-amino-3-fluoro-N-(3-nitrophenyl)benzamide
CID 62650434
2-(2-cyanophenyl)-N-(3-nitrophenyl)benzamide
CID 32989896
5-(2-chloro-5-nitrophenyl)-3-(2-fluorophenyl)-1,2,4-oxadiazole
CID 30028780
2-[(3-nitrophenyl)carbamoyl]benzoate
CID 6935895
2-chloro-4,5-difluoro-N-(3-nitrophenyl)benzamide
CID 797365
3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084303
N-(3-cyanophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 46288577
N-(3-methoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 665357
2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbenzamide
CID 3730602
5-bromo-2-fluoro-N-(3-nitrophenyl)benzamide
CID 9410966

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide?
The IUPAC name of 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide (CID 2044985) is 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1-c1nc(-c2ccccc2F)no1.
What is the InChIKey of 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide?
The InChIKey is UXILVYCFBYXOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN4O4/c22-18-11-4-3-10-17(18)19-24-21(30-25-19)16-9-2-1-8-15(16)20(27)23-13-6-5-7-14(12-13)26(28)29/h1-12H,(H,23,27).
What are the key properties of 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide?
2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide has a molecular weight of 404.36 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 2044985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).