3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid

C26H28ClF3N2O5 — CID 90015194

About 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid

3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid (PubChem CID 90015194) has the molecular formula C26H28ClF3N2O5 and a molecular weight of 540.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid
• PubChem CID: 90015194
• Molecular Formula: C26H28ClF3N2O5
• Molecular Weight: 540.97 g/mol
• Exact Mass: 540.16
• IUPAC Name: 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid
• SMILES: Cc1cc(CN(CCC(F)(F)F)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C26H28ClF3N2O5/c1-17-14-18(2-7-22(17)37-13-12-32-23(33)8-9-24(32)34)16-31(11-10-26(28,29)30)21(15-25(35)36)19-3-5-20(27)6-4-19/h2-7,14,21H,8-13,15-16H2,1H3,(H,35,36)
• InChIKey: JJKJQQUPHOTQTA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.97
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid?

The IUPAC name of 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid (CID 90015194) is 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid.

What is the SMILES notation for 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid?

The canonical SMILES for 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid is Cc1cc(CN(CCC(F)(F)F)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O.

What is the InChIKey of 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid?

The InChIKey is JJKJQQUPHOTQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N2O5/c1-17-14-18(2-7-22(17)37-13-12-32-23(33)8-9-24(32)34)16-31(11-10-26(28,29)30)21(15-25(35)36)19-3-5-20(27)6-4-19/h2-7,14,21H,8-13,15-16H2,1H3,(H,35,36).

What are the key properties of 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid?

3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid has a molecular weight of 540.97 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(3,3,3-trifluoropropyl)amino]propanoic acid is sourced from PubChem (CID 90015194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).