1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol

C32H36F2N2O2S — CID 44602678

About 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol

1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol (PubChem CID 44602678) has the molecular formula C32H36F2N2O2S and a molecular weight of 550.72 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol.

Molecular Properties

• Compound Name: 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol
• PubChem CID: 44602678
• Molecular Formula: C32H36F2N2O2S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.25
• IUPAC Name: 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol
• SMILES: CC(C(O)c1csc2ccccc12)C(C)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C32H36F2N2O2S/c1-22(31(37)29-21-39-30-6-4-3-5-28(29)30)23(2)36-17-15-35(16-18-36)19-20-38-32(24-7-11-26(33)12-8-24)25-9-13-27(34)14-10-25/h3-14,21-23,31-32,37H,15-20H2,1-2H3
• InChIKey: QRDQGOOBVASXGS-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol?

The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol (CID 44602678) is 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol.

What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol?

The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol is CC(C(O)c1csc2ccccc12)C(C)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.

What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol?

The InChIKey is QRDQGOOBVASXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N2O2S/c1-22(31(37)29-21-39-30-6-4-3-5-28(29)30)23(2)36-17-15-35(16-18-36)19-20-38-32(24-7-11-26(33)12-8-24)25-9-13-27(34)14-10-25/h3-14,21-23,31-32,37H,15-20H2,1-2H3.

What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol?

1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol has a molecular weight of 550.72 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 44602678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).