1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine

C28H32F2N2OS — CID 90389617

IUPAC1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine
SMILESO=S(CCN1CCN(CCCc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H32F2N2OS/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)34(33)22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
InChIKeyIGERUMZALVJWAZ-UHFFFAOYSA-N
MW482.64 g/mol
LogP5.05
Rot. Bonds10

About 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine

1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine (PubChem CID 90389617) has the molecular formula C28H32F2N2OS and a molecular weight of 482.64 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine.

Molecular Properties

Compound Name1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine
PubChem CID90389617
Molecular FormulaC28H32F2N2OS
Molecular Weight482.64 g/mol
Exact Mass482.22
IUPAC Name1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine
SMILESO=S(CCN1CCN(CCCc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H32F2N2OS/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)34(33)22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
InChIKeyIGERUMZALVJWAZ-UHFFFAOYSA-N
XLogP5.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.05
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)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine?
The IUPAC name of 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine (CID 90389617) is 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine.
What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine?
The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine is O=S(CCN1CCN(CCCc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine?
The InChIKey is IGERUMZALVJWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2OS/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)34(33)22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2.
What are the key properties of 1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine?
1-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine has a molecular weight of 482.64 g/mol, XLogP of 5.05, 10 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)methylsulfinyl]ethyl]-4-(3-phenylpropyl)piperazine is sourced from PubChem (CID 90389617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).