4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide

C23H17Br2F9N2O2 — CID 90226695

About 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide

4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 90226695) has the molecular formula C23H17Br2F9N2O2 and a molecular weight of 684.19 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 90226695
• Molecular Formula: C23H17Br2F9N2O2
• Molecular Weight: 684.19 g/mol
• Exact Mass: 681.95
• IUPAC Name: 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide
• SMILES: CC(NC(=O)CNC(=O)c1ccc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H17Br2F9N2O2/c1-11(21(26,27)28)36-19(37)10-35-20(38)16-4-2-12(6-18(16)23(32,33)34)3-5-17(22(29,30)31)13-7-14(24)9-15(25)8-13/h2-9,11,17H,10H2,1H3,(H,35,38)(H,36,37)/b5-3+
• InChIKey: ZSUUVUIENYMQNR-HWKANZROSA-N
• XLogP: 7.39
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.19
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide (CID 90226695) is 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide is CC(NC(=O)CNC(=O)c1ccc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide?

The InChIKey is ZSUUVUIENYMQNR-HWKANZROSA-N. The full InChI is InChI=1S/C23H17Br2F9N2O2/c1-11(21(26,27)28)36-19(37)10-35-20(38)16-4-2-12(6-18(16)23(32,33)34)3-5-17(22(29,30)31)13-7-14(24)9-15(25)8-13/h2-9,11,17H,10H2,1H3,(H,35,38)(H,36,37)/b5-3+.

What are the key properties of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide?

4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 684.19 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 90226695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).