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

C30H38Cl2F2N2O2S — CID 3072729

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride
SMILESCOc1ccccc1SCC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C30H36F2N2O2S.2ClH/c1-36-29-6-2-3-7-30(29)37-22-27(35)21-34-19-17-33(18-20-34)16-4-5-28(23-8-12-25(31)13-9-23)24-10-14-26(32)15-11-24;;/h2-3,6-15,27-28,35H,4-5,16-22H2,1H3;2*1H
InChIKeyQHOZEKOZZIRPTR-UHFFFAOYSA-N
MW599.62 g/mol
LogP6.50
Rot. Bonds12

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

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride (PubChem CID 3072729) has the molecular formula C30H38Cl2F2N2O2S and a molecular weight of 599.62 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride
PubChem CID3072729
Molecular FormulaC30H38Cl2F2N2O2S
Molecular Weight599.62 g/mol
Exact Mass598.20
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride
SMILESCOc1ccccc1SCC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C30H36F2N2O2S.2ClH/c1-36-29-6-2-3-7-30(29)37-22-27(35)21-34-19-17-33(18-20-34)16-4-5-28(23-8-12-25(31)13-9-23)24-10-14-26(32)15-11-24;;/h2-3,6-15,27-28,35H,4-5,16-22H2,1H3;2*1H
InChIKeyQHOZEKOZZIRPTR-UHFFFAOYSA-N
XLogP6.50
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 3072712
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 3072736
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 3072724
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(3-phenylpropylsulfanyl)propan-2-ol
CID 3072758
2-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 14574910
1-(N-benzylanilino)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
CID 3072766
2-[1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-yl]oxyacetic acid
CID 3072774
1-[4-[4,4-bis(4-methoxyphenyl)butyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 19005869
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
1-(4-amino-2,3,5-trimethylphenoxy)-3-[4-[6,6-bis(4-fluorophenyl)hexyl]piperazin-1-yl]propan-2-ol
CID 11398927
1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 10187118
(2S)-1-(2-chlorophenyl)sulfanyl-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1476156

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride (CID 3072729) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride is COc1ccccc1SCC(O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride?
The InChIKey is QHOZEKOZZIRPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2O2S.2ClH/c1-36-29-6-2-3-7-30(29)37-22-27(35)21-34-19-17-33(18-20-34)16-4-5-28(23-8-12-25(31)13-9-23)24-10-14-26(32)15-11-24;;/h2-3,6-15,27-28,35H,4-5,16-22H2,1H3;2*1H.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride has a molecular weight of 599.62 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride is sourced from PubChem (CID 3072729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).