2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

C28H30F2N2OS — CID 134142076

IUPAC2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H30F2N2OS/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)34-21-27(33)32-19-17-31(18-20-32)16-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-15,28H,4,7,16-21H2
InChIKeyZBCMLLRBCFLUOG-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.56
Rot. Bonds9

About 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (PubChem CID 134142076) has the molecular formula C28H30F2N2OS and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
PubChem CID134142076
Molecular FormulaC28H30F2N2OS
Molecular Weight480.62 g/mol
Exact Mass480.20
IUPAC Name2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H30F2N2OS/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)34-21-27(33)32-19-17-31(18-20-32)16-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-15,28H,4,7,16-21H2
InChIKeyZBCMLLRBCFLUOG-UHFFFAOYSA-N
XLogP5.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (CID 134142076) is 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is O=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The InChIKey is ZBCMLLRBCFLUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2OS/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)34-21-27(33)32-19-17-31(18-20-32)16-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-15,28H,4,7,16-21H2.
What are the key properties of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone has a molecular weight of 480.62 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 134142076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).