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

C29H34F2N2OS — CID 3072704

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
SMILESOC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H34F2N2OS/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)7-4-16-32-17-19-33(20-18-32)21-27(34)22-35-28-5-2-1-3-6-28/h1-3,5-6,8-15,27,29,34H,4,7,16-22H2
InChIKeyKMONIWZOMQQSPR-UHFFFAOYSA-N
MW496.67 g/mol
LogP5.65
Rot. Bonds11

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

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol (PubChem CID 3072704) has the molecular formula C29H34F2N2OS and a molecular weight of 496.67 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
PubChem CID3072704
Molecular FormulaC29H34F2N2OS
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
SMILESOC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H34F2N2OS/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)7-4-16-32-17-19-33(20-18-32)21-27(34)22-35-28-5-2-1-3-6-28/h1-3,5-6,8-15,27,29,34H,4,7,16-22H2
InChIKeyKMONIWZOMQQSPR-UHFFFAOYSA-N
XLogP5.65
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-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-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol (CID 3072704) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol is OC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
The InChIKey is KMONIWZOMQQSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2OS/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)7-4-16-32-17-19-33(20-18-32)21-27(34)22-35-28-5-2-1-3-6-28/h1-3,5-6,8-15,27,29,34H,4,7,16-22H2.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol has a molecular weight of 496.67 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 3072704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).