1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine

C28H32F2N2O2S — CID 53317762

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine
SMILESCc1ccc(CS(=O)(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H32F2N2O2S/c1-22-4-6-23(7-5-22)21-35(33,34)32-19-17-31(18-20-32)16-2-3-28(24-8-12-26(29)13-9-24)25-10-14-27(30)15-11-25/h4-15,28H,2-3,16-21H2,1H3
InChIKeyOPVWAGJJKCKHMU-UHFFFAOYSA-N
MW498.64 g/mol
LogP5.33
Rot. Bonds9

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine

1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine (PubChem CID 53317762) has the molecular formula C28H32F2N2O2S and a molecular weight of 498.64 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine
PubChem CID53317762
Molecular FormulaC28H32F2N2O2S
Molecular Weight498.64 g/mol
Exact Mass498.22
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine
SMILESCc1ccc(CS(=O)(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H32F2N2O2S/c1-22-4-6-23(7-5-22)21-35(33,34)32-19-17-31(18-20-32)16-2-3-28(24-8-12-26(29)13-9-24)25-10-14-27(30)15-11-25/h4-15,28H,2-3,16-21H2,1H3
InChIKeyOPVWAGJJKCKHMU-UHFFFAOYSA-N
XLogP5.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine (CID 53317762) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine is Cc1ccc(CS(=O)(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine?
The InChIKey is OPVWAGJJKCKHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O2S/c1-22-4-6-23(7-5-22)21-35(33,34)32-19-17-31(18-20-32)16-2-3-28(24-8-12-26(29)13-9-24)25-10-14-27(30)15-11-25/h4-15,28H,2-3,16-21H2,1H3.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine?
1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine has a molecular weight of 498.64 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-4-[(4-methylphenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 53317762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).