4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide

C22H13Cl2F11N2O2 — CID 130237062

About 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 130237062) has the molecular formula C22H13Cl2F11N2O2 and a molecular weight of 617.24 g/mol. Its IUPAC name is 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130237062
• Molecular Formula: C22H13Cl2F11N2O2
• Molecular Weight: 617.24 g/mol
• Exact Mass: 616.02
• IUPAC Name: 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)NCC(F)(F)F
• InChI: InChI=1S/C22H13Cl2F11N2O2/c23-14-4-10(5-15(24)18(14)26)12(21(30,31)32)6-16(25)9-1-2-11(13(3-9)22(33,34)35)19(39)36-7-17(38)37-8-20(27,28)29/h1-6,12H,7-8H2,(H,36,39)(H,37,38)/b16-6-
• InChIKey: WWJQJQMBRKKKJN-SOFYXZRVSA-N
• XLogP: 7.22
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.24
LogP ≤ 5	7.22
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 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide (CID 130237062) is 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide is O=C(CNC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)NCC(F)(F)F.

What is the InChIKey of 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?

The InChIKey is WWJQJQMBRKKKJN-SOFYXZRVSA-N. The full InChI is InChI=1S/C22H13Cl2F11N2O2/c23-14-4-10(5-15(24)18(14)26)12(21(30,31)32)6-16(25)9-1-2-11(13(3-9)22(33,34)35)19(39)36-7-17(38)37-8-20(27,28)29/h1-6,12H,7-8H2,(H,36,39)(H,37,38)/b16-6-.

What are the key properties of 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide?

4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 617.24 g/mol, XLogP of 7.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).