4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide

C21H14Cl2F3N3O3 — CID 46371251

IUPAC4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H14Cl2F3N3O3/c22-16-7-1-12(9-17(16)23)11-27-18-8-2-13(10-19(18)29(31)32)20(30)28-15-5-3-14(4-6-15)21(24,25)26/h1-10,27H,11H2,(H,28,30)
InChIKeyCLZBXPQFJUOAAD-UHFFFAOYSA-N
MW484.26 g/mol
LogP6.78
Rot. Bonds6

About 4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide

4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 46371251) has the molecular formula C21H14Cl2F3N3O3 and a molecular weight of 484.26 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID46371251
Molecular FormulaC21H14Cl2F3N3O3
Molecular Weight484.26 g/mol
Exact Mass483.04
IUPAC Name4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H14Cl2F3N3O3/c22-16-7-1-12(9-17(16)23)11-27-18-8-2-13(10-19(18)29(31)32)20(30)28-15-5-3-14(4-6-15)21(24,25)26/h1-10,27H,11H2,(H,28,30)
InChIKeyCLZBXPQFJUOAAD-UHFFFAOYSA-N
XLogP6.78
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.26
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 1366188
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132
N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 2902965
N-(3,4-dichlorophenyl)-3-fluoro-4-nitrobenzamide
CID 62680379
4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide
CID 9412693
4-[3-(N-ethyl-3-methylanilino)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 46371453

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide (CID 46371251) is 4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CLZBXPQFJUOAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N3O3/c22-16-7-1-12(9-17(16)23)11-27-18-8-2-13(10-19(18)29(31)32)20(30)28-15-5-3-14(4-6-15)21(24,25)26/h1-10,27H,11H2,(H,28,30).
What are the key properties of 4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 484.26 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 46371251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).