2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid

C21H25F7N2O5 — CID 57012318

About 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid

2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid (PubChem CID 57012318) has the molecular formula C21H25F7N2O5 and a molecular weight of 518.43 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid
• PubChem CID: 57012318
• Molecular Formula: C21H25F7N2O5
• Molecular Weight: 518.43 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid
• SMILES: CC1(C(=O)O)C(CF)NC(COCCN)C(CC(F)(F)F)(C(=O)O)C1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H25F7N2O5/c1-18(16(31)32)13(8-22)30-14(9-35-7-6-29)19(17(33)34,10-20(23,24)25)15(18)11-4-2-3-5-12(11)21(26,27)28/h2-5,13-15,30H,6-10,29H2,1H3,(H,31,32)(H,33,34)
• InChIKey: HTEOPZWQENWVIN-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.43
LogP ≤ 5	3.19
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)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?

The IUPAC name of 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid (CID 57012318) is 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid.

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

The canonical SMILES for 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid is CC1(C(=O)O)C(CF)NC(COCCN)C(CC(F)(F)F)(C(=O)O)C1c1ccccc1C(F)(F)F.

What is the InChIKey of 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid?

The InChIKey is HTEOPZWQENWVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F7N2O5/c1-18(16(31)32)13(8-22)30-14(9-35-7-6-29)19(17(33)34,10-20(23,24)25)15(18)11-4-2-3-5-12(11)21(26,27)28/h2-5,13-15,30H,6-10,29H2,1H3,(H,31,32)(H,33,34).

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

2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid has a molecular weight of 518.43 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-5-methyl-3-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57012318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).