2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide

C22H20BrCl2F4N3O2 — CID 123409888

About 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide

2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide (PubChem CID 123409888) has the molecular formula C22H20BrCl2F4N3O2 and a molecular weight of 585.22 g/mol. Its IUPAC name is 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
• PubChem CID: 123409888
• Molecular Formula: C22H20BrCl2F4N3O2
• Molecular Weight: 585.22 g/mol
• Exact Mass: 583.01
• IUPAC Name: 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
• SMILES: CCNC(=O)NCCNC(=O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C22H20BrCl2F4N3O2/c1-2-30-21(34)32-8-7-31-20(33)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)19(26)18(25)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,31,33)(H2,30,32,34)
• InChIKey: SMRGYXNZZRLPPJ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.22
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide?

The IUPAC name of 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide (CID 123409888) is 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide.

What is the SMILES notation for 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide?

The canonical SMILES for 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide is CCNC(=O)NCCNC(=O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide?

The InChIKey is SMRGYXNZZRLPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2F4N3O2/c1-2-30-21(34)32-8-7-31-20(33)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)19(26)18(25)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,31,33)(H2,30,32,34).

What are the key properties of 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide?

2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide has a molecular weight of 585.22 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide is sourced from PubChem (CID 123409888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).