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

C22H26F2N2O2S — CID 134132598

IUPAC2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
SMILESCC(O)CN1CCN(C(=O)CSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N2O2S/c1-16(27)14-25-10-12-26(13-11-25)21(28)15-29-22(17-2-6-19(23)7-3-17)18-4-8-20(24)9-5-18/h2-9,16,22,27H,10-15H2,1H3
InChIKeyVMHOZLUMJYUETI-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.31
Rot. Bonds7

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

2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone (PubChem CID 134132598) has the molecular formula C22H26F2N2O2S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
PubChem CID134132598
Molecular FormulaC22H26F2N2O2S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
SMILESCC(O)CN1CCN(C(=O)CSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N2O2S/c1-16(27)14-25-10-12-26(13-11-25)21(28)15-29-22(17-2-6-19(23)7-3-17)18-4-8-20(24)9-5-18/h2-9,16,22,27H,10-15H2,1H3
InChIKeyVMHOZLUMJYUETI-UHFFFAOYSA-N
XLogP3.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 134152435
1-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]propan-1-one
CID 110922561
4-(4-fluorophenoxy)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348392
N-[(4-fluorophenyl)methyl]-4-(2-hydroxypropyl)piperazine-1-carboxamide
CID 71783480
2-(4-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95337967
2-methylpropyl 4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 110911555
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 110910508
(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348820
2-[bis(4-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 34233996
3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 95335573
2-(furan-3-yl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 136581014
(2R)-3-(3-fluorophenyl)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95607196

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone (CID 134132598) is 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone is CC(O)CN1CCN(C(=O)CSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone?
The InChIKey is VMHOZLUMJYUETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2S/c1-16(27)14-25-10-12-26(13-11-25)21(28)15-29-22(17-2-6-19(23)7-3-17)18-4-8-20(24)9-5-18/h2-9,16,22,27H,10-15H2,1H3.
What are the key properties of 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone?
2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone has a molecular weight of 420.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 134132598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).