4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide

C22H14Cl2F10N2O3 — CID 86675150

IUPAC4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide
SMILESO=C(CNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1OC(F)(F)F)NCC(F)(F)F
InChIInChI=1S/C22H14Cl2F10N2O3/c23-14-6-11(7-15(24)18(14)25)13(21(29,30)31)4-2-10-1-3-12(16(5-10)39-22(32,33)34)19(38)35-8-17(37)36-9-20(26,27)28/h1-7,13H,8-9H2,(H,35,38)(H,36,37)/b4-2+
InChIKeyFHTPXBVCZYKZDD-DUXPYHPUSA-N
MW615.25 g/mol
LogP6.80
Rot. Bonds8

About 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide

4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide (PubChem CID 86675150) has the molecular formula C22H14Cl2F10N2O3 and a molecular weight of 615.25 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide
PubChem CID86675150
Molecular FormulaC22H14Cl2F10N2O3
Molecular Weight615.25 g/mol
Exact Mass614.02
IUPAC Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide
SMILESO=C(CNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1OC(F)(F)F)NCC(F)(F)F
InChIInChI=1S/C22H14Cl2F10N2O3/c23-14-6-11(7-15(24)18(14)25)13(21(29,30)31)4-2-10-1-3-12(16(5-10)39-22(32,33)34)19(38)35-8-17(37)36-9-20(26,27)28/h1-7,13H,8-9H2,(H,35,38)(H,36,37)/b4-2+
InChIKeyFHTPXBVCZYKZDD-DUXPYHPUSA-N
XLogP6.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.25
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide (CID 86675150) is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide is O=C(CNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1OC(F)(F)F)NCC(F)(F)F.
What is the InChIKey of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is FHTPXBVCZYKZDD-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H14Cl2F10N2O3/c23-14-6-11(7-15(24)18(14)25)13(21(29,30)31)4-2-10-1-3-12(16(5-10)39-22(32,33)34)19(38)35-8-17(37)36-9-20(26,27)28/h1-7,13H,8-9H2,(H,35,38)(H,36,37)/b4-2+.
What are the key properties of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide?
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 615.25 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 86675150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).