1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride

C30H38Cl2F2N2OS — CID 3072707

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride
SMILESCOC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C30H36F2N2OS.2ClH/c1-35-28(23-36-29-6-3-2-4-7-29)22-34-20-18-33(19-21-34)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25;;/h2-4,6-7,9-16,28,30H,5,8,17-23H2,1H3;2*1H
InChIKeyXUXOMDQMKFTZDQ-UHFFFAOYSA-N
MW583.62 g/mol
LogP7.15
Rot. Bonds12

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride

1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride (PubChem CID 3072707) has the molecular formula C30H38Cl2F2N2OS and a molecular weight of 583.62 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride
PubChem CID3072707
Molecular FormulaC30H38Cl2F2N2OS
Molecular Weight583.62 g/mol
Exact Mass582.20
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride
SMILESCOC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C30H36F2N2OS.2ClH/c1-35-28(23-36-29-6-3-2-4-7-29)22-34-20-18-33(19-21-34)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25;;/h2-4,6-7,9-16,28,30H,5,8,17-23H2,1H3;2*1H
InChIKeyXUXOMDQMKFTZDQ-UHFFFAOYSA-N
XLogP7.15
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride (CID 3072707) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride is COC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride?
The InChIKey is XUXOMDQMKFTZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2OS.2ClH/c1-35-28(23-36-29-6-3-2-4-7-29)22-34-20-18-33(19-21-34)17-5-8-30(24-9-13-26(31)14-10-24)25-11-15-27(32)16-12-25;;/h2-4,6-7,9-16,28,30H,5,8,17-23H2,1H3;2*1H.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride?
1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride has a molecular weight of 583.62 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine;dihydrochloride is sourced from PubChem (CID 3072707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).