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

C23H15F9N4O2 — CID 135301185

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

4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 135301185) has the molecular formula C23H15F9N4O2 and a molecular weight of 550.38 g/mol. Its IUPAC name is 4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 135301185
• Molecular Formula: C23H15F9N4O2
• Molecular Weight: 550.38 g/mol
• Exact Mass: 550.11
• IUPAC Name: 4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide
• SMILES: Nc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(N)cc3C(F)(F)F)c(C(F)(F)F)c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H15F9N4O2/c24-21(25,26)15-7-10(33)1-4-13(15)19(37)35-12-3-6-18(17(9-12)23(30,31)32)36-20(38)14-5-2-11(34)8-16(14)22(27,28)29/h1-9H,33-34H2,(H,35,37)(H,36,38)
• InChIKey: DRFUGHKUICGTNP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 110.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.38
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide (CID 135301185) is 4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide is Nc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(N)cc3C(F)(F)F)c(C(F)(F)F)c2)c(C(F)(F)F)c1.

What is the InChIKey of 4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide?

The InChIKey is DRFUGHKUICGTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F9N4O2/c24-21(25,26)15-7-10(33)1-4-13(15)19(37)35-12-3-6-18(17(9-12)23(30,31)32)36-20(38)14-5-2-11(34)8-16(14)22(27,28)29/h1-9H,33-34H2,(H,35,37)(H,36,38).

What are the key properties of 4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide?

4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 550.38 g/mol, XLogP of 6.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[[4-amino-2-(trifluoromethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 135301185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).