1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol

C26H28F2N2OS — CID 3072744

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
SMILESOC(CSc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H28F2N2OS/c27-22-10-6-20(7-11-22)26(21-8-12-23(28)13-9-21)30-16-14-29(15-17-30)18-24(31)19-32-25-4-2-1-3-5-25/h1-13,24,26,31H,14-19H2
InChIKeyKRIULHRZNHXGAI-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.82
Rot. Bonds8

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol (PubChem CID 3072744) has the molecular formula C26H28F2N2OS and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
PubChem CID3072744
Molecular FormulaC26H28F2N2OS
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
SMILESOC(CSc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H28F2N2OS/c27-22-10-6-20(7-11-22)26(21-8-12-23(28)13-9-21)30-16-14-29(15-17-30)18-24(31)19-32-25-4-2-1-3-5-25/h1-13,24,26,31H,14-19H2
InChIKeyKRIULHRZNHXGAI-UHFFFAOYSA-N
XLogP4.82
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol (CID 3072744) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol is OC(CSc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
The InChIKey is KRIULHRZNHXGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2OS/c27-22-10-6-20(7-11-22)26(21-8-12-23(28)13-9-21)30-16-14-29(15-17-30)18-24(31)19-32-25-4-2-1-3-5-25/h1-13,24,26,31H,14-19H2.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol has a molecular weight of 454.59 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 3072744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).