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

C22H19BrCl3F3N2O2 — CID 90227288

IUPAC2-bromo-N-[2-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCCC(=O)NCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H19BrCl3F3N2O2/c1-2-19(32)30-7-8-31-21(33)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)20(26)18(25)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,30,32)(H,31,33)/b6-4+
InChIKeyPRNKSTBHCWOSCX-GQCTYLIASA-N
MW586.66 g/mol
LogP7.02
Rot. Bonds8

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

2-bromo-N-[2-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90227288) has the molecular formula C22H19BrCl3F3N2O2 and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-bromo-N-[2-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID90227288
Molecular FormulaC22H19BrCl3F3N2O2
Molecular Weight586.66 g/mol
Exact Mass583.96
IUPAC Name2-bromo-N-[2-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCCC(=O)NCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H19BrCl3F3N2O2/c1-2-19(32)30-7-8-31-21(33)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)20(26)18(25)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,30,32)(H,31,33)/b6-4+
InChIKeyPRNKSTBHCWOSCX-GQCTYLIASA-N
XLogP7.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90227288) is 2-bromo-N-[2-(propanoylamino)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-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CCC(=O)NCCNC(=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-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is PRNKSTBHCWOSCX-GQCTYLIASA-N. The full InChI is InChI=1S/C22H19BrCl3F3N2O2/c1-2-19(32)30-7-8-31-21(33)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)20(26)18(25)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,30,32)(H,31,33)/b6-4+.
What are the key properties of 2-bromo-N-[2-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[2-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 586.66 g/mol, XLogP of 7.02, 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-(propanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90227288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).