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

C28H32F2N2OS — CID 118643966

IUPAC1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol
SMILESOC(Cc1ccccc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H32F2N2OS/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)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
InChIKeyKQCSWOPIWOIUQE-UHFFFAOYSA-N
MW482.64 g/mol
LogP5.01
Rot. Bonds10

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

1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol (PubChem CID 118643966) has the molecular formula C28H32F2N2OS and a molecular weight of 482.64 g/mol. Its IUPAC name is 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol
PubChem CID118643966
Molecular FormulaC28H32F2N2OS
Molecular Weight482.64 g/mol
Exact Mass482.22
IUPAC Name1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol
SMILESOC(Cc1ccccc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H32F2N2OS/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)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
InChIKeyKQCSWOPIWOIUQE-UHFFFAOYSA-N
XLogP5.01
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol?
The IUPAC name of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol (CID 118643966) is 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol is OC(Cc1ccccc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol?
The InChIKey is KQCSWOPIWOIUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2OS/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)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)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol?
1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol has a molecular weight of 482.64 g/mol, XLogP of 5.01, 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)methylsulfanyl]ethyl]piperazin-1-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 118643966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).