2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid

C21H26F6N2O5 — CID 57194834

About 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid

2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid (PubChem CID 57194834) has the molecular formula C21H26F6N2O5 and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid
• PubChem CID: 57194834
• Molecular Formula: C21H26F6N2O5
• Molecular Weight: 500.44 g/mol
• Exact Mass: 500.17
• IUPAC Name: 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid
• SMILES: CCC1(C(=O)O)C(COCCN)NC(CF)C(C)(C(=O)O)C1c1c(F)ccc(F)c1C(F)(F)F
• InChI: InChI=1S/C21H26F6N2O5/c1-3-20(18(32)33)13(9-34-7-6-28)29-12(8-22)19(2,17(30)31)16(20)14-10(23)4-5-11(24)15(14)21(25,26)27/h4-5,12-13,16,29H,3,6-9,28H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: PEMAKSFEWOKZAI-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid?

The IUPAC name of 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid (CID 57194834) is 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid.

What is the SMILES notation for 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid?

The canonical SMILES for 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid is CCC1(C(=O)O)C(COCCN)NC(CF)C(C)(C(=O)O)C1c1c(F)ccc(F)c1C(F)(F)F.

What is the InChIKey of 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid?

The InChIKey is PEMAKSFEWOKZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6N2O5/c1-3-20(18(32)33)13(9-34-7-6-28)29-12(8-22)19(2,17(30)31)16(20)14-10(23)4-5-11(24)15(14)21(25,26)27/h4-5,12-13,16,29H,3,6-9,28H2,1-2H3,(H,30,31)(H,32,33).

What are the key properties of 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid?

2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid has a molecular weight of 500.44 g/mol, XLogP of 2.92, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethoxymethyl)-4-[3,6-difluoro-2-(trifluoromethyl)phenyl]-3-ethyl-6-(fluoromethyl)-5-methylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57194834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).