N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C22H19Cl3F6N2O — CID 86722598

About N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 86722598) has the molecular formula C22H19Cl3F6N2O and a molecular weight of 547.75 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 86722598
• Molecular Formula: C22H19Cl3F6N2O
• Molecular Weight: 547.75 g/mol
• Exact Mass: 546.05
• IUPAC Name: N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: CC(C)(N)CNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H19Cl3F6N2O/c1-20(2,32)10-33-19(34)13-5-3-11(7-15(13)22(29,30)31)4-6-14(21(26,27)28)12-8-16(23)18(25)17(24)9-12/h3-9,14H,10,32H2,1-2H3,(H,33,34)/b6-4+
• InChIKey: HJLDCLSJTYDMNZ-GQCTYLIASA-N
• XLogP: 7.49
• TPSA: 55.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.75
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 86722598) is N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CC(C)(N)CNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is HJLDCLSJTYDMNZ-GQCTYLIASA-N. The full InChI is InChI=1S/C22H19Cl3F6N2O/c1-20(2,32)10-33-19(34)13-5-3-11(7-15(13)22(29,30)31)4-6-14(21(26,27)28)12-8-16(23)18(25)17(24)9-12/h3-9,14H,10,32H2,1-2H3,(H,33,34)/b6-4+.

What are the key properties of N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 547.75 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-methylpropyl)-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 86722598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).