2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide

C22H18BrF7N2O2 — CID 134222030

About 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide

2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide (PubChem CID 134222030) has the molecular formula C22H18BrF7N2O2 and a molecular weight of 555.29 g/mol. Its IUPAC name is 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide
• PubChem CID: 134222030
• Molecular Formula: C22H18BrF7N2O2
• Molecular Weight: 555.29 g/mol
• Exact Mass: 554.04
• IUPAC Name: 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide
• SMILES: Cc1cc(C(/C=C/c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)ccc1F
• InChI: InChI=1S/C22H18BrF7N2O2/c1-12-8-14(4-7-18(12)24)16(22(28,29)30)6-3-13-2-5-15(17(23)9-13)20(34)31-10-19(33)32-11-21(25,26)27/h2-9,16H,10-11H2,1H3,(H,31,34)(H,32,33)/b6-3+
• InChIKey: IMJJGGWNUMTBSK-ZZXKWVIFSA-N
• XLogP: 5.66
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.29
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide (CID 134222030) is 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide.

What is the SMILES notation for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide?

The canonical SMILES for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide is Cc1cc(C(/C=C/c2ccc(C(=O)NCC(=O)NCC(F)(F)F)c(Br)c2)C(F)(F)F)ccc1F.

What is the InChIKey of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide?

The InChIKey is IMJJGGWNUMTBSK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H18BrF7N2O2/c1-12-8-14(4-7-18(12)24)16(22(28,29)30)6-3-13-2-5-15(17(23)9-13)20(34)31-10-19(33)32-11-21(25,26)27/h2-9,16H,10-11H2,1H3,(H,31,34)(H,32,33)/b6-3+.

What are the key properties of 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide?

2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide has a molecular weight of 555.29 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3-methylphenyl)but-1-enyl]benzamide is sourced from PubChem (CID 134222030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).