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

C32H36F2N2O2S — CID 44602678

IUPAC1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol
SMILESCC(C(O)c1csc2ccccc12)C(C)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=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
InChIKeyQRDQGOOBVASXGS-UHFFFAOYSA-N
MW550.72 g/mol
LogP6.66
Rot. Bonds10

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 Name1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol
PubChem CID44602678
Molecular FormulaC32H36F2N2O2S
Molecular Weight550.72 g/mol
Exact Mass550.25
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methylbutan-1-ol
SMILESCC(C(O)c1csc2ccccc12)C(C)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=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
InChIKeyQRDQGOOBVASXGS-UHFFFAOYSA-N
XLogP6.66
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).