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

C22H17BrCl3F6N3O2 — CID 90227219

IUPAC2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F
InChIInChI=1S/C22H17BrCl3F6N3O2/c23-15-7-11(2-4-14(22(30,31)32)12-8-16(24)18(26)17(25)9-12)1-3-13(15)19(36)33-5-6-34-20(37)35-10-21(27,28)29/h1-4,7-9,14H,5-6,10H2,(H,33,36)(H2,34,35,37)/b4-2+
InChIKeyVYXCNBBBNQIERJ-DUXPYHPUSA-N
MW655.65 g/mol
LogP7.36
Rot. Bonds8

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

2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 90227219) has the molecular formula C22H17BrCl3F6N3O2 and a molecular weight of 655.65 g/mol. Its IUPAC name is 2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID90227219
Molecular FormulaC22H17BrCl3F6N3O2
Molecular Weight655.65 g/mol
Exact Mass652.95
IUPAC Name2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F
InChIInChI=1S/C22H17BrCl3F6N3O2/c23-15-7-11(2-4-14(22(30,31)32)12-8-16(24)18(26)17(25)9-12)1-3-13(15)19(36)33-5-6-34-20(37)35-10-21(27,28)29/h1-4,7-9,14H,5-6,10H2,(H,33,36)(H2,34,35,37)/b4-2+
InChIKeyVYXCNBBBNQIERJ-DUXPYHPUSA-N
XLogP7.36
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.65
LogP ≤ 57.36
H-Bond Donors ≤ 53
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 90227219) is 2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)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-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is O=C(NCCNC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F.
What is the InChIKey of 2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is VYXCNBBBNQIERJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H17BrCl3F6N3O2/c23-15-7-11(2-4-14(22(30,31)32)12-8-16(24)18(26)17(25)9-12)1-3-13(15)19(36)33-5-6-34-20(37)35-10-21(27,28)29/h1-4,7-9,14H,5-6,10H2,(H,33,36)(H2,34,35,37)/b4-2+.
What are the key properties of 2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 655.65 g/mol, XLogP of 7.36, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 90227219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).