benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate

C34H33F6NO5 — CID 175025310

About benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate

benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate (PubChem CID 175025310) has the molecular formula C34H33F6NO5 and a molecular weight of 649.63 g/mol. Its IUPAC name is benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate
• PubChem CID: 175025310
• Molecular Formula: C34H33F6NO5
• Molecular Weight: 649.63 g/mol
• Exact Mass: 649.23
• IUPAC Name: benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate
• SMILES: CCOC(=O)C=C1CC[C@@](COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C34H33F6NO5/c1-3-44-30(42)16-25-14-15-32(27-12-8-5-9-13-27,41(20-25)31(43)45-21-24-10-6-4-7-11-24)22-46-23(2)26-17-28(33(35,36)37)19-29(18-26)34(38,39)40/h4-13,16-19,23H,3,14-15,20-22H2,1-2H3/t23?,32-/m1/s1
• InChIKey: ZBRDGHCUKKGCJW-CXMIBLNGSA-N
• XLogP: 8.62
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.63
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate (CID 175025310) is benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate is CCOC(=O)C=C1CC[C@@](COC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate?

The InChIKey is ZBRDGHCUKKGCJW-CXMIBLNGSA-N. The full InChI is InChI=1S/C34H33F6NO5/c1-3-44-30(42)16-25-14-15-32(27-12-8-5-9-13-27,41(20-25)31(43)45-21-24-10-6-4-7-11-24)22-46-23(2)26-17-28(33(35,36)37)19-29(18-26)34(38,39)40/h4-13,16-19,23H,3,14-15,20-22H2,1-2H3/t23?,32-/m1/s1.

What are the key properties of benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate?

benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate has a molecular weight of 649.63 g/mol, XLogP of 8.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-5-(2-ethoxy-2-oxoethylidene)-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 175025310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).