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

C17H12ClFN4O4 — CID 49179767

IUPAC2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H12ClFN4O4/c1-9(17-21-15(22-27-17)10-2-4-11(19)5-3-10)20-16(24)13-8-12(23(25)26)6-7-14(13)18/h2-9H,1H3,(H,20,24)
InChIKeyHAXKMMIJHYIBLG-UHFFFAOYSA-N
MW390.76 g/mol
LogP3.93
Rot. Bonds5

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

2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide (PubChem CID 49179767) has the molecular formula C17H12ClFN4O4 and a molecular weight of 390.76 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide
PubChem CID49179767
Molecular FormulaC17H12ClFN4O4
Molecular Weight390.76 g/mol
Exact Mass390.05
IUPAC Name2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H12ClFN4O4/c1-9(17-21-15(22-27-17)10-2-4-11(19)5-3-10)20-16(24)13-8-12(23(25)26)6-7-14(13)18/h2-9H,1H3,(H,20,24)
InChIKeyHAXKMMIJHYIBLG-UHFFFAOYSA-N
XLogP3.93
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.76
LogP ≤ 53.93
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-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 49179718
N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide
CID 95782686
4-fluoro-N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101349
5-fluoro-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylbenzamide
CID 95141288
2-(2-cyanophenyl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 49179532
2-(3,4-dichlorophenoxy)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 49179213
2-(2,4-dichlorophenyl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 49179679
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 49179701
N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,5-dimethoxybenzamide
CID 52513103
5-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(tetrazol-1-yl)benzamide
CID 49179154
1-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(3-methylbutan-2-yl)urea
CID 49261280
6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 49179356

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide (CID 49179767) is 2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide is CC(NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide?
The InChIKey is HAXKMMIJHYIBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O4/c1-9(17-21-15(22-27-17)10-2-4-11(19)5-3-10)20-16(24)13-8-12(23(25)26)6-7-14(13)18/h2-9H,1H3,(H,20,24).
What are the key properties of 2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide?
2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide has a molecular weight of 390.76 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide is sourced from PubChem (CID 49179767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).