4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide

C22H17F3N4O4 — CID 60524221

IUPAC4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CNc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17F3N4O4/c23-22(24,25)17-11-16(28-21(31)13-4-2-1-3-5-13)8-9-18(17)27-12-15-7-6-14(20(26)30)10-19(15)29(32)33/h1-11,27H,12H2,(H2,26,30)(H,28,31)
InChIKeyVGJALSSWWHZSGS-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.58
Rot. Bonds7

About 4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide

4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide (PubChem CID 60524221) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is 4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide
PubChem CID60524221
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC Name4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CNc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17F3N4O4/c23-22(24,25)17-11-16(28-21(31)13-4-2-1-3-5-13)8-9-18(17)27-12-15-7-6-14(20(26)30)10-19(15)29(32)33/h1-11,27H,12H2,(H2,26,30)(H,28,31)
InChIKeyVGJALSSWWHZSGS-UHFFFAOYSA-N
XLogP4.58
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide 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

3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide
CID 99165222
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 52598903
N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 47093559
4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide
CID 33473873
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide
CID 9412693
[4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate
CID 67361230
4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide
CID 56803428
N-[4-[[2-(benzylcarbamoylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 60587785
3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
CID 82991671
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
N-(3-amino-4-nitrophenyl)benzamide
CID 3685591

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide (CID 60524221) is 4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide is NC(=O)c1ccc(CNc2ccc(NC(=O)c3ccccc3)cc2C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide?
The InChIKey is VGJALSSWWHZSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c23-22(24,25)17-11-16(28-21(31)13-4-2-1-3-5-13)8-9-18(17)27-12-15-7-6-14(20(26)30)10-19(15)29(32)33/h1-11,27H,12H2,(H2,26,30)(H,28,31).
What are the key properties of 4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide?
4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide has a molecular weight of 458.40 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzamido-2-(trifluoromethyl)anilino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 60524221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).