4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid

C23H26ClF3N2O3 — CID 10183727

IUPAC4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid
SMILESCC(c1ccc(Cl)cc1)N(CCCNC(=O)Cc1c(F)cc(F)cc1F)CCCC(=O)O
InChIInChI=1S/C23H26ClF3N2O3/c1-15(16-5-7-17(24)8-6-16)29(10-2-4-23(31)32)11-3-9-28-22(30)14-19-20(26)12-18(25)13-21(19)27/h5-8,12-13,15H,2-4,9-11,14H2,1H3,(H,28,30)(H,31,32)
InChIKeyWBERNFNXUKQROF-UHFFFAOYSA-N
MW470.92 g/mol
LogP4.73
Rot. Bonds12

About 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid

4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid (PubChem CID 10183727) has the molecular formula C23H26ClF3N2O3 and a molecular weight of 470.92 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid
PubChem CID10183727
Molecular FormulaC23H26ClF3N2O3
Molecular Weight470.92 g/mol
Exact Mass470.16
IUPAC Name4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid
SMILESCC(c1ccc(Cl)cc1)N(CCCNC(=O)Cc1c(F)cc(F)cc1F)CCCC(=O)O
InChIInChI=1S/C23H26ClF3N2O3/c1-15(16-5-7-17(24)8-6-16)29(10-2-4-23(31)32)11-3-9-28-22(30)14-19-20(26)12-18(25)13-21(19)27/h5-8,12-13,15H,2-4,9-11,14H2,1H3,(H,28,30)(H,31,32)
InChIKeyWBERNFNXUKQROF-UHFFFAOYSA-N
XLogP4.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,6-dichlorophenyl)acetyl]amino]propyl]amino]butanoic acid
CID 10184650
3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propanoic acid
CID 110487520
4-[[[(4-chlorophenyl)-(4-fluorophenyl)methyl]-methylcarbamoyl]amino]butanoic acid
CID 122022306
4-[[(3R)-3-(4-fluorophenyl)butanoyl]amino]butanoic acid
CID 99849251
7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid
CID 119227583
3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 65100947
4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60830756
6-[[2-(4-fluorophenyl)acetyl]amino]hexanoic acid
CID 16793042
N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55594328
5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682499
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid?
The IUPAC name of 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid (CID 10183727) is 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid.
What is the SMILES notation for 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid?
The canonical SMILES for 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid is CC(c1ccc(Cl)cc1)N(CCCNC(=O)Cc1c(F)cc(F)cc1F)CCCC(=O)O.
What is the InChIKey of 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid?
The InChIKey is WBERNFNXUKQROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O3/c1-15(16-5-7-17(24)8-6-16)29(10-2-4-23(31)32)11-3-9-28-22(30)14-19-20(26)12-18(25)13-21(19)27/h5-8,12-13,15H,2-4,9-11,14H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid?
4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid has a molecular weight of 470.92 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)ethyl-[3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propyl]amino]butanoic acid is sourced from PubChem (CID 10183727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).