[(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C47H63F6NO7 — CID 11308953

About [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11308953) has the molecular formula C47H63F6NO7 and a molecular weight of 868.01 g/mol. Its IUPAC name is [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 11308953
• Molecular Formula: C47H63F6NO7
• Molecular Weight: 868.01 g/mol
• Exact Mass: 867.45
• IUPAC Name: [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@@](C(=O)OCCCCCCCCCCCCCCCCC/C=C\C=C/C(=O)N1CCC[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C47H63F6NO7/c1-58-44(46(48,49)50,38-29-22-20-23-30-38)42(56)60-36-27-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-26-34-41(55)54-35-28-33-40(37-54)61-43(57)45(59-2,47(51,52)53)39-31-24-21-25-32-39/h16,18,20-26,29-32,34,40H,3-15,17,19,27-28,33,35-37H2,1-2H3/b18-16-,34-26-/t40-,44-,45-/m1/s1
• InChIKey: XFFTYINXLFRXLC-XNDMQGQISA-N
• XLogP: 11.63
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.01
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11308953) is [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)OCCCCCCCCCCCCCCCCC/C=C\C=C/C(=O)N1CCC[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is XFFTYINXLFRXLC-XNDMQGQISA-N. The full InChI is InChI=1S/C47H63F6NO7/c1-58-44(46(48,49)50,38-29-22-20-23-30-38)42(56)60-36-27-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-26-34-41(55)54-35-28-33-40(37-54)61-43(57)45(59-2,47(51,52)53)39-31-24-21-25-32-39/h16,18,20-26,29-32,34,40H,3-15,17,19,27-28,33,35-37H2,1-2H3/b18-16-,34-26-/t40-,44-,45-/m1/s1.

What are the key properties of [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 868.01 g/mol, XLogP of 11.63, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(18Z,20Z)-22-oxo-22-[(3R)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypiperidin-1-yl]docosa-18,20-dienyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11308953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).