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

C26H25F3N2OS — CID 134155532

IUPAC2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H25F3N2OS/c27-22-7-1-19(2-8-22)17-30-13-15-31(16-14-30)25(32)18-33-26(20-3-9-23(28)10-4-20)21-5-11-24(29)12-6-21/h1-12,26H,13-18H2
InChIKeyFVRCTUVRMSFBIC-UHFFFAOYSA-N
MW470.56 g/mol
LogP5.27
Rot. Bonds7

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

2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 134155532) has the molecular formula C26H25F3N2OS and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID134155532
Molecular FormulaC26H25F3N2OS
Molecular Weight470.56 g/mol
Exact Mass470.16
IUPAC Name2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H25F3N2OS/c27-22-7-1-19(2-8-22)17-30-13-15-31(16-14-30)25(32)18-33-26(20-3-9-23(28)10-4-20)21-5-11-24(29)12-6-21/h1-12,26H,13-18H2
InChIKeyFVRCTUVRMSFBIC-UHFFFAOYSA-N
XLogP5.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-((Bis(4-fluorophenyl)methyl)thio)ethyl)-4-(3-phenylpropyl)piperazine
CID 90389493
2-Benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 90389514
2-Benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 118643967
2-(2-Fluoro-phenyl)-3-(2-piperidin-1-yl-ethyl)-thiazolidin-4-one
CID 2881472
1-{[(4-Fluorobenzyl)thio]acetyl}-4-(2-fluorophenyl)piperazine
CID 3440654
1-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 134132941
2-[Bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone
CID 134133535
1-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 134133661
1-Benzyl-4-[2-[bis(4-fluorophenyl)methylsulfinyl]ethyl]piperazine
CID 134135927
2-[Bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 134136155
1-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 134141443
2-[Bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 134142076

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 134155532) is 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone is O=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is FVRCTUVRMSFBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2OS/c27-22-7-1-19(2-8-22)17-30-13-15-31(16-14-30)25(32)18-33-26(20-3-9-23(28)10-4-20)21-5-11-24(29)12-6-21/h1-12,26H,13-18H2.
What are the key properties of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone?
2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 470.56 g/mol, XLogP of 5.27, 7 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-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134155532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).