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

C29H36Cl2F2N2OS — CID 3072705

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride
SMILESCl.Cl.OC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H34F2N2OS.2ClH/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;2*1H
InChIKeyADXUTCJVXBNFJH-UHFFFAOYSA-N
MW569.59 g/mol
LogP6.49
Rot. Bonds11

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

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride (PubChem CID 3072705) has the molecular formula C29H36Cl2F2N2OS and a molecular weight of 569.59 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride
PubChem CID3072705
Molecular FormulaC29H36Cl2F2N2OS
Molecular Weight569.59 g/mol
Exact Mass568.19
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride
SMILESCl.Cl.OC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H34F2N2OS.2ClH/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;2*1H
InChIKeyADXUTCJVXBNFJH-UHFFFAOYSA-N
XLogP6.49
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride (CID 3072705) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is ADXUTCJVXBNFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2OS.2ClH/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;2*1H.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol;dihydrochloride has a molecular weight of 569.59 g/mol, XLogP of 6.49, 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;dihydrochloride is sourced from PubChem (CID 3072705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).