1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid

C22H14Cl3F6NO3 — CID 86722602

About 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid

1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 86722602) has the molecular formula C22H14Cl3F6NO3 and a molecular weight of 560.71 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 86722602
• Molecular Formula: C22H14Cl3F6NO3
• Molecular Weight: 560.71 g/mol
• Exact Mass: 558.99
• IUPAC Name: 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H14Cl3F6NO3/c23-15-8-11(9-16(24)17(15)25)13(21(26,27)28)4-2-10-1-3-12(14(7-10)22(29,30)31)18(33)32-20(5-6-20)19(34)35/h1-4,7-9,13H,5-6H2,(H,32,33)(H,34,35)/b4-2+
• InChIKey: DYMSMFOLFOEYJP-DUXPYHPUSA-N
• XLogP: 7.37
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	7.37
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 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid (CID 86722602) is 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is DYMSMFOLFOEYJP-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H14Cl3F6NO3/c23-15-8-11(9-16(24)17(15)25)13(21(26,27)28)4-2-10-1-3-12(14(7-10)22(29,30)31)18(33)32-20(5-6-20)19(34)35/h1-4,7-9,13H,5-6H2,(H,32,33)(H,34,35)/b4-2+.

What are the key properties of 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid?

1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 560.71 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 86722602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).