N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide

C20H21BrF3N3O2 — CID 2125655

IUPACN-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1ccc(C)cc1Br)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H21BrF3N3O2/c1-3-8-27(10-17(28)25-15-6-4-12(2)9-13(15)21)11-18(29)26-16-7-5-14(22)19(23)20(16)24/h4-7,9H,3,8,10-11H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyULJPKBZRMVCRCG-UHFFFAOYSA-N
MW472.31 g/mol
LogP4.46
Rot. Bonds8

About N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide

N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide (PubChem CID 2125655) has the molecular formula C20H21BrF3N3O2 and a molecular weight of 472.31 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide
PubChem CID2125655
Molecular FormulaC20H21BrF3N3O2
Molecular Weight472.31 g/mol
Exact Mass471.08
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide
SMILESCCCN(CC(=O)Nc1ccc(C)cc1Br)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H21BrF3N3O2/c1-3-8-27(10-17(28)25-15-6-4-12(2)9-13(15)21)11-18(29)26-16-7-5-14(22)19(23)20(16)24/h4-7,9H,3,8,10-11H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyULJPKBZRMVCRCG-UHFFFAOYSA-N
XLogP4.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 54.46
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 N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide (CID 2125655) is N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide is CCCN(CC(=O)Nc1ccc(C)cc1Br)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide?
The InChIKey is ULJPKBZRMVCRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF3N3O2/c1-3-8-27(10-17(28)25-15-6-4-12(2)9-13(15)21)11-18(29)26-16-7-5-14(22)19(23)20(16)24/h4-7,9H,3,8,10-11H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide?
N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide has a molecular weight of 472.31 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide is sourced from PubChem (CID 2125655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).