2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C23H22BrCl3F3N3O2 — CID 90227136

About 2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90227136) has the molecular formula C23H22BrCl3F3N3O2 and a molecular weight of 615.71 g/mol. Its IUPAC name is 2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 90227136
• Molecular Formula: C23H22BrCl3F3N3O2
• Molecular Weight: 615.71 g/mol
• Exact Mass: 612.99
• IUPAC Name: 2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: CCNC(=O)N(C)CCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C23H22BrCl3F3N3O2/c1-3-31-22(35)33(2)9-8-32-21(34)15-6-4-13(10-17(15)24)5-7-16(23(28,29)30)14-11-18(25)20(27)19(26)12-14/h4-7,10-12,16H,3,8-9H2,1-2H3,(H,31,35)(H,32,34)/b7-5+
• InChIKey: DDQWETIZDYOZJA-FNORWQNLSA-N
• XLogP: 7.16
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	7.16
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 2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90227136) is 2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

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

The canonical SMILES for 2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CCNC(=O)N(C)CCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

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

The InChIKey is DDQWETIZDYOZJA-FNORWQNLSA-N. The full InChI is InChI=1S/C23H22BrCl3F3N3O2/c1-3-31-22(35)33(2)9-8-32-21(34)15-6-4-13(10-17(15)24)5-7-16(23(28,29)30)14-11-18(25)20(27)19(26)12-14/h4-7,10-12,16H,3,8-9H2,1-2H3,(H,31,35)(H,32,34)/b7-5+.

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

2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 615.71 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-[ethylcarbamoyl(methyl)amino]ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90227136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).