[2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium

C21H24F3N4O3+ — CID 2698581

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H23F3N4O3/c1-3-10-28(12-19(31)27-17-9-8-16(22)20(23)21(17)24)11-18(30)26-15-6-4-14(5-7-15)25-13(2)29/h4-9H,3,10-12H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/p+1
InChIKeyPPRWMYOLUOFWOU-UHFFFAOYSA-O
MW437.44 g/mol
LogP1.93
Rot. Bonds9

About [2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium

[2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium (PubChem CID 2698581) has the molecular formula C21H24F3N4O3+ and a molecular weight of 437.44 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium
PubChem CID2698581
Molecular FormulaC21H24F3N4O3+
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium
SMILESCCC[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H23F3N4O3/c1-3-10-28(12-19(31)27-17-9-8-16(22)20(23)21(17)24)11-18(30)26-15-6-4-14(5-7-15)25-13(2)29/h4-9H,3,10-12H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/p+1
InChIKeyPPRWMYOLUOFWOU-UHFFFAOYSA-O
XLogP1.93
TPSA91.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium
CID 2698567
N-(4-acetylphenyl)-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108956222
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8905305
bis[2-(4-acetamidoanilino)-2-oxoethyl]-ethylazanium
CID 8780086
2-[[2-(3-acetamidoanilino)-2-oxoethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 78787968
N-[4-(2,3,4-trifluoroanilino)phenyl]pentanamide
CID 112990147
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 9433362
[2-(3-acetylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197745
[2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197881
[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197525
N-propyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108940771

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium (CID 2698581) is [2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium is CCC[NH+](CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium?
The InChIKey is PPRWMYOLUOFWOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23F3N4O3/c1-3-10-28(12-19(31)27-17-9-8-16(22)20(23)21(17)24)11-18(30)26-15-6-4-14(5-7-15)25-13(2)29/h4-9H,3,10-12H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/p+1.
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium?
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium has a molecular weight of 437.44 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium is sourced from PubChem (CID 2698581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).