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

C17H13FN4O4 — CID 51064745

IUPACN-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc(-c2ccc(F)cc2)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O4/c18-13-6-4-11(5-7-13)16-20-15(26-21-16)8-9-19-17(23)12-2-1-3-14(10-12)22(24)25/h1-7,10H,8-9H2,(H,19,23)
InChIKeyMOUHMVAUYVFGKO-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.76
Rot. Bonds6

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

N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide (PubChem CID 51064745) has the molecular formula C17H13FN4O4 and a molecular weight of 356.31 g/mol. Its IUPAC name is N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
PubChem CID51064745
Molecular FormulaC17H13FN4O4
Molecular Weight356.31 g/mol
Exact Mass356.09
IUPAC NameN-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1nc(-c2ccc(F)cc2)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O4/c18-13-6-4-11(5-7-13)16-20-15(26-21-16)8-9-19-17(23)12-2-1-3-14(10-12)22(24)25/h1-7,10H,8-9H2,(H,19,23)
InChIKeyMOUHMVAUYVFGKO-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

3-fluoro-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83290151
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83290008
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 4897697
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7216589
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83289765
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 83290011
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 55877491
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide
CID 83289766
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-ethyl-3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzamide
CID 46616250

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide (CID 51064745) is N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide is O=C(NCCc1nc(-c2ccc(F)cc2)no1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
The InChIKey is MOUHMVAUYVFGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4/c18-13-6-4-11(5-7-13)16-20-15(26-21-16)8-9-19-17(23)12-2-1-3-14(10-12)22(24)25/h1-7,10H,8-9H2,(H,19,23).
What are the key properties of N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide?
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide 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 N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 51064745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).