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

C26H30Cl2F2N2OS — CID 3072745

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride
SMILESCl.Cl.OC(CSc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H28F2N2OS.2ClH/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;2*1H
InChIKeyAQBAKOYKYYHNGP-UHFFFAOYSA-N
MW527.51 g/mol
LogP5.67
Rot. Bonds8

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

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride (PubChem CID 3072745) has the molecular formula C26H30Cl2F2N2OS and a molecular weight of 527.51 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride
PubChem CID3072745
Molecular FormulaC26H30Cl2F2N2OS
Molecular Weight527.51 g/mol
Exact Mass526.14
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride
SMILESCl.Cl.OC(CSc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H28F2N2OS.2ClH/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;2*1H
InChIKeyAQBAKOYKYYHNGP-UHFFFAOYSA-N
XLogP5.67
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Related Compounds

CID 150357964
CID 150357964
CID 150357965
CID 150357965
CID 150357966
CID 150357966
CID 2809813
CID 2809813
CID 3072704
CID 3072704
CID 3072706
CID 3072706
CID 3072722
CID 3072722
CID 3072705
CID 3072705
CID 3072707
CID 3072707
CID 3072712
CID 3072712
CID 3072714
CID 3072714
CID 3072718
CID 3072718

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride (CID 3072745) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is AQBAKOYKYYHNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2OS.2ClH/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;2*1H.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride has a molecular weight of 527.51 g/mol, XLogP of 5.67, 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;dihydrochloride is sourced from PubChem (CID 3072745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).