2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

C16H9F3N4O4 — CID 43972415

IUPAC2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H9F3N4O4/c17-16(18,19)10-7-5-9(6-8-10)14-21-22-15(27-14)20-13(24)11-3-1-2-4-12(11)23(25)26/h1-8H,(H,20,22,24)
InChIKeyAEBLFZXHSFZRFK-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.92
Rot. Bonds4

About 2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43972415) has the molecular formula C16H9F3N4O4 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID43972415
Molecular FormulaC16H9F3N4O4
Molecular Weight378.27 g/mol
Exact Mass378.06
IUPAC Name2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H9F3N4O4/c17-16(18,19)10-7-5-9(6-8-10)14-21-22-15(27-14)20-13(24)11-3-1-2-4-12(11)23(25)26/h1-8H,(H,20,22,24)
InChIKeyAEBLFZXHSFZRFK-UHFFFAOYSA-N
XLogP3.92
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.92
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-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide
CID 43978011
2-ethylsulfonyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972467
2-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972468
3-methoxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 43972444
4-chloro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972349
N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686399
5-methyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 43972322
4-fluoro-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 92686401
1,4-dimethyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazole-3-carboxamide
CID 43972328
4-(dimethylsulfamoyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972303
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
N-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 170341324

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 43972415) is 2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide is O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is AEBLFZXHSFZRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O4/c17-16(18,19)10-7-5-9(6-8-10)14-21-22-15(27-14)20-13(24)11-3-1-2-4-12(11)23(25)26/h1-8H,(H,20,22,24).
What are the key properties of 2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?
2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 378.27 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43972415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).