dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid

C31H32F8N2O8 — CID 158130940

About dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid

dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 158130940) has the molecular formula C31H32F8N2O8 and a molecular weight of 712.59 g/mol. Its IUPAC name is dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
• PubChem CID: 158130940
• Molecular Formula: C31H32F8N2O8
• Molecular Weight: 712.59 g/mol
• Exact Mass: 712.20
• IUPAC Name: dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
• SMILES: COC(=O)C1CCN(C(=O)OC)C(c2ccc(C(F)(F)F)c(F)c2)C1.COC(=O)N1CCC(C(=O)O)CC1c1ccc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C16H17F4NO4.C15H15F4NO4/c1-24-14(22)10-5-6-21(15(23)25-2)13(8-10)9-3-4-11(12(17)7-9)16(18,19)20;1-24-14(23)20-5-4-9(13(21)22)7-12(20)8-2-3-10(11(16)6-8)15(17,18)19/h3-4,7,10,13H,5-6,8H2,1-2H3;2-3,6,9,12H,4-5,7H2,1H3,(H,21,22)
• InChIKey: FSTNVEWAMRNJTC-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.59
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?

The IUPAC name of dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid (CID 158130940) is dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid.

What is the SMILES notation for dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?

The canonical SMILES for dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid is COC(=O)C1CCN(C(=O)OC)C(c2ccc(C(F)(F)F)c(F)c2)C1.COC(=O)N1CCC(C(=O)O)CC1c1ccc(C(F)(F)F)c(F)c1.

What is the InChIKey of dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?

The InChIKey is FSTNVEWAMRNJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO4.C15H15F4NO4/c1-24-14(22)10-5-6-21(15(23)25-2)13(8-10)9-3-4-11(12(17)7-9)16(18,19)20;1-24-14(23)20-5-4-9(13(21)22)7-12(20)8-2-3-10(11(16)6-8)15(17,18)19/h3-4,7,10,13H,5-6,8H2,1-2H3;2-3,6,9,12H,4-5,7H2,1H3,(H,21,22).

What are the key properties of dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?

dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 712.59 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 158130940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).