6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol

C32H28F2N2O6 — CID 92573449

About 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol

6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (PubChem CID 92573449) has the molecular formula C32H28F2N2O6 and a molecular weight of 574.58 g/mol. Its IUPAC name is 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

• Compound Name: 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
• PubChem CID: 92573449
• Molecular Formula: C32H28F2N2O6
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.19
• IUPAC Name: 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
• SMILES: Oc1cc2c(cc1C(c1ccc(F)cc1)N1CCN([C@H](c3ccc(F)cc3)c3cc4c(cc3O)OCO4)CC1)OCO2
• InChI: InChI=1S/C32H28F2N2O6/c33-21-5-1-19(2-6-21)31(23-13-27-29(15-25(23)37)41-17-39-27)35-9-11-36(12-10-35)32(20-3-7-22(34)8-4-20)24-14-28-30(16-26(24)38)42-18-40-28/h1-8,13-16,31-32,37-38H,9-12,17-18H2/t31-,32?/m1/s1
• InChIKey: KPVZZCLJGKSYAA-XGDNGBMYSA-N
• XLogP: 5.33
• TPSA: 83.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?

The IUPAC name of 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol (CID 92573449) is 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol.

What is the SMILES notation for 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?

The canonical SMILES for 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1C(c1ccc(F)cc1)N1CCN([C@H](c3ccc(F)cc3)c3cc4c(cc3O)OCO4)CC1)OCO2.

What is the InChIKey of 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?

The InChIKey is KPVZZCLJGKSYAA-XGDNGBMYSA-N. The full InChI is InChI=1S/C32H28F2N2O6/c33-21-5-1-19(2-6-21)31(23-13-27-29(15-25(23)37)41-17-39-27)35-9-11-36(12-10-35)32(20-3-7-22(34)8-4-20)24-14-28-30(16-26(24)38)42-18-40-28/h1-8,13-16,31-32,37-38H,9-12,17-18H2/t31-,32?/m1/s1.

What are the key properties of 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol?

6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 574.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 92573449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).