1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine

C26H27F3N2S — CID 134132941

IUPAC1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine
SMILESFc1ccc(CN2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H27F3N2S/c27-23-7-1-20(2-8-23)19-31-15-13-30(14-16-31)17-18-32-26(21-3-9-24(28)10-4-21)22-5-11-25(29)12-6-22/h1-12,26H,13-19H2
InChIKeyBFIHVKJJRSWVAU-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.74
Rot. Bonds8

About 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine

1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine (PubChem CID 134132941) has the molecular formula C26H27F3N2S and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine
PubChem CID134132941
Molecular FormulaC26H27F3N2S
Molecular Weight456.58 g/mol
Exact Mass456.18
IUPAC Name1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine
SMILESFc1ccc(CN2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H27F3N2S/c27-23-7-1-20(2-8-23)19-31-15-13-30(14-16-31)17-18-32-26(21-3-9-24(28)10-4-21)22-5-11-25(29)12-6-22/h1-12,26H,13-19H2
InChIKeyBFIHVKJJRSWVAU-UHFFFAOYSA-N
XLogP5.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine (CID 134132941) is 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine is Fc1ccc(CN2CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine?
The InChIKey is BFIHVKJJRSWVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2S/c27-23-7-1-20(2-8-23)19-31-15-13-30(14-16-31)17-18-32-26(21-3-9-24(28)10-4-21)22-5-11-25(29)12-6-22/h1-12,26H,13-19H2.
What are the key properties of 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine?
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine has a molecular weight of 456.58 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 134132941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).