2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide

C22H17Br2ClF6N2O2 — CID 90226555

About 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide

2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide (PubChem CID 90226555) has the molecular formula C22H17Br2ClF6N2O2 and a molecular weight of 650.64 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide
• PubChem CID: 90226555
• Molecular Formula: C22H17Br2ClF6N2O2
• Molecular Weight: 650.64 g/mol
• Exact Mass: 647.92
• IUPAC Name: 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide
• SMILES: C[C@@H](NC(=O)c1ccc(/C=C/C(c2cc(Cl)cc(Br)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C22H17Br2ClF6N2O2/c1-11(19(34)32-10-21(26,27)28)33-20(35)16-4-2-12(6-18(16)24)3-5-17(22(29,30)31)13-7-14(23)9-15(25)8-13/h2-9,11,17H,10H2,1H3,(H,32,34)(H,33,35)/b5-3+/t11-,17?/m1/s1
• InChIKey: XBEYDPHPFFSWQD-MUWKKRKZSA-N
• XLogP: 7.02
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide?

The IUPAC name of 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide (CID 90226555) is 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide.

What is the SMILES notation for 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide?

The canonical SMILES for 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide is C[C@@H](NC(=O)c1ccc(/C=C/C(c2cc(Cl)cc(Br)c2)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F.

What is the InChIKey of 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide?

The InChIKey is XBEYDPHPFFSWQD-MUWKKRKZSA-N. The full InChI is InChI=1S/C22H17Br2ClF6N2O2/c1-11(19(34)32-10-21(26,27)28)33-20(35)16-4-2-12(6-18(16)24)3-5-17(22(29,30)31)13-7-14(23)9-15(25)8-13/h2-9,11,17H,10H2,1H3,(H,32,34)(H,33,35)/b5-3+/t11-,17?/m1/s1.

What are the key properties of 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide?

2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide has a molecular weight of 650.64 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[(E)-3-(3-bromo-5-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide is sourced from PubChem (CID 90226555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).