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

C30H36F2N2OS — CID 3072706

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine
SMILESCOC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H36F2N2OS/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
InChIKeyMLTMTBFVYXFOGY-UHFFFAOYSA-N
MW510.69 g/mol
LogP6.30
Rot. Bonds12

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

1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine (PubChem CID 3072706) has the molecular formula C30H36F2N2OS and a molecular weight of 510.69 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine
PubChem CID3072706
Molecular FormulaC30H36F2N2OS
Molecular Weight510.69 g/mol
Exact Mass510.25
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine
SMILESCOC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H36F2N2OS/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
InChIKeyMLTMTBFVYXFOGY-UHFFFAOYSA-N
XLogP6.30
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 56.30
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?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine (CID 3072706) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine is COC(CSc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine?
The InChIKey is MLTMTBFVYXFOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2OS/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.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine?
1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-methoxy-3-phenylsulfanylpropyl)piperazine has a molecular weight of 510.69 g/mol, XLogP of 6.30, 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 is sourced from PubChem (CID 3072706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).