2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C22H16F3N3O3 — CID 69474826

IUPAC2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESNc1ccc(C=Cc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H16F3N3O3/c23-22(24,25)16-5-3-6-17(13-16)27-21(29)18-7-2-1-4-15(18)10-8-14-9-11-19(26)20(12-14)28(30)31/h1-13H,26H2,(H,27,29)
InChIKeyYLEGLYJMLVVEBH-UHFFFAOYSA-N
MW427.38 g/mol
LogP5.62
Rot. Bonds5

About 2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide

2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 69474826) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID69474826
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESNc1ccc(C=Cc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H16F3N3O3/c23-22(24,25)16-5-3-6-17(13-16)27-21(29)18-7-2-1-4-15(18)10-8-14-9-11-19(26)20(12-14)28(30)31/h1-13H,26H2,(H,27,29)
InChIKeyYLEGLYJMLVVEBH-UHFFFAOYSA-N
XLogP5.62
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1105898
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 3942380
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
N-[3-(2-nitroethenyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54467924
2-[[2-(4-nitrophenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 60589058
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate
CID 7781697
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
CID 1118828
3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167854
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 69474826) is 2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide is Nc1ccc(C=Cc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YLEGLYJMLVVEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c23-22(24,25)16-5-3-6-17(13-16)27-21(29)18-7-2-1-4-15(18)10-8-14-9-11-19(26)20(12-14)28(30)31/h1-13H,26H2,(H,27,29).
What are the key properties of 2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 427.38 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-3-nitrophenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 69474826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).