1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol

C28H32F2N2O2S — CID 118643968

IUPAC1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol
SMILESO=S(CCN1CCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H32F2N2O2S/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)35(34)19-18-31-14-16-32(17-15-31)21-27(33)20-22-4-2-1-3-5-22/h1-13,27-28,33H,14-21H2
InChIKeyMACFTPBZAOCTFN-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.02
Rot. Bonds10

About 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol

1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol (PubChem CID 118643968) has the molecular formula C28H32F2N2O2S and a molecular weight of 498.64 g/mol. Its IUPAC name is 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol
PubChem CID118643968
Molecular FormulaC28H32F2N2O2S
Molecular Weight498.64 g/mol
Exact Mass498.22
IUPAC Name1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol
SMILESO=S(CCN1CCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H32F2N2O2S/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)35(34)19-18-31-14-16-32(17-15-31)21-27(33)20-22-4-2-1-3-5-22/h1-13,27-28,33H,14-21H2
InChIKeyMACFTPBZAOCTFN-UHFFFAOYSA-N
XLogP4.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol?
The IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol (CID 118643968) is 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol is O=S(CCN1CCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol?
The InChIKey is MACFTPBZAOCTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O2S/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)35(34)19-18-31-14-16-32(17-15-31)21-27(33)20-22-4-2-1-3-5-22/h1-13,27-28,33H,14-21H2.
What are the key properties of 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol?
1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol has a molecular weight of 498.64 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 118643968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).