(7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C32H34F3N3O3 — CID 54255347

About (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54255347) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

• Compound Name: (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
• PubChem CID: 54255347
• Molecular Formula: C32H34F3N3O3
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.26
• IUPAC Name: (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
• SMILES: Oc1c2c(c(O)n1CC(CN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC=Cc1ccccc1)[C@H]1C=CC2C1
• InChI: InChI=1S/C32H34F3N3O3/c33-32(34,35)25-9-4-10-26(19-25)37-15-13-36(14-16-37)20-27(41-17-5-8-22-6-2-1-3-7-22)21-38-30(39)28-23-11-12-24(18-23)29(28)31(38)40/h1-12,19,23-24,27,39-40H,13-18,20-21H2/t23-,24?,27?/m0/s1
• InChIKey: QZQCVRFFEWOLNP-HVNPKJTBSA-N
• XLogP: 5.98
• TPSA: 61.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The IUPAC name of (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54255347) is (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

What is the SMILES notation for (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The canonical SMILES for (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1CC(CN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC=Cc1ccccc1)[C@H]1C=CC2C1.

What is the InChIKey of (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The InChIKey is QZQCVRFFEWOLNP-HVNPKJTBSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c33-32(34,35)25-9-4-10-26(19-25)37-15-13-36(14-16-37)20-27(41-17-5-8-22-6-2-1-3-7-22)21-38-30(39)28-23-11-12-24(18-23)29(28)31(38)40/h1-12,19,23-24,27,39-40H,13-18,20-21H2/t23-,24?,27?/m0/s1.

What are the key properties of (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

(7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 565.64 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-4-[2-(3-phenylprop-2-enoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54255347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).