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

C26H25ClF2N2OS — CID 134152435

IUPAC2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25ClF2N2OS/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
InChIKeyHYZPKODEXWKDPB-UHFFFAOYSA-N
MW487.02 g/mol
LogP5.79
Rot. Bonds7

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

2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 134152435) has the molecular formula C26H25ClF2N2OS and a molecular weight of 487.02 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID134152435
Molecular FormulaC26H25ClF2N2OS
Molecular Weight487.02 g/mol
Exact Mass486.13
IUPAC Name2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25ClF2N2OS/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
InChIKeyHYZPKODEXWKDPB-UHFFFAOYSA-N
XLogP5.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 134132598
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanol
CID 69054072
(2S)-2-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 97261025
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46100709
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone
CID 70736727
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119414300
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
2-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 60590696
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325548
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 43010658
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (CID 134152435) is 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is O=C(CSC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is HYZPKODEXWKDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N2OS/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-chlorophenyl)methyl]piperazin-1-yl]ethanone?
2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 487.02 g/mol, XLogP of 5.79, 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-chlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134152435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).