1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone

C22H27FN2O2 — CID 95894255

IUPAC1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCN(Cc2ccc(F)cc2)[C@H](CCO)C1
InChIInChI=1S/C22H27FN2O2/c1-17-4-2-3-5-19(17)14-22(27)25-12-11-24(21(16-25)10-13-26)15-18-6-8-20(23)9-7-18/h2-9,21,26H,10-16H2,1H3/t21-/m1/s1
InChIKeyGBKUOOXVZCXMBS-OAQYLSRUSA-N
MW370.47 g/mol
LogP2.77
Rot. Bonds6

About 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone

1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 95894255) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID95894255
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCN(Cc2ccc(F)cc2)[C@H](CCO)C1
InChIInChI=1S/C22H27FN2O2/c1-17-4-2-3-5-19(17)14-22(27)25-12-11-24(21(16-25)10-13-26)15-18-6-8-20(23)9-7-18/h2-9,21,26H,10-16H2,1H3/t21-/m1/s1
InChIKeyGBKUOOXVZCXMBS-OAQYLSRUSA-N
XLogP2.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95872393
[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 95861011
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30868105
2-(4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 22264995
2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 91790650
2-[(2R)-1-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622986
1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-2-(2-methylphenyl)ethanone
CID 38372872
2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28731718
1-[(3R)-3-butyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 54269547
2-[(2S)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 30673490
4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45177405
2-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60613987

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone (CID 95894255) is 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CCN(Cc2ccc(F)cc2)[C@H](CCO)C1.
What is the InChIKey of 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is GBKUOOXVZCXMBS-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-17-4-2-3-5-19(17)14-22(27)25-12-11-24(21(16-25)10-13-26)15-18-6-8-20(23)9-7-18/h2-9,21,26H,10-16H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone?
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 370.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 95894255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).