1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride

C27H32Cl2F2N2OS — CID 3072719

IUPAC1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(CSCc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30F2N2OS.2ClH/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)31-16-14-30(15-17-31)18-26(32)20-33-19-21-4-2-1-3-5-21;;/h1-13,26-27,32H,14-20H2;2*1H
InChIKeySKHUBSHKVOMLEO-UHFFFAOYSA-N
MW541.54 g/mol
LogP5.81
Rot. Bonds9

About 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride

1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 3072719) has the molecular formula C27H32Cl2F2N2OS and a molecular weight of 541.54 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID3072719
Molecular FormulaC27H32Cl2F2N2OS
Molecular Weight541.54 g/mol
Exact Mass540.16
IUPAC Name1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(CSCc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H30F2N2OS.2ClH/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)31-16-14-30(15-17-31)18-26(32)20-33-19-21-4-2-1-3-5-21;;/h1-13,26-27,32H,14-20H2;2*1H
InChIKeySKHUBSHKVOMLEO-UHFFFAOYSA-N
XLogP5.81
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride 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-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride (CID 3072719) is 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride is Cl.Cl.OC(CSCc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is SKHUBSHKVOMLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2OS.2ClH/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)31-16-14-30(15-17-31)18-26(32)20-33-19-21-4-2-1-3-5-21;;/h1-13,26-27,32H,14-20H2;2*1H.
What are the key properties of 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride?
1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 541.54 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 3072719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).