1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C17H23F3N2O2 — CID 95613238

IUPAC1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC[C@H](O)CN1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O2/c1-2-15(23)12-21-7-9-22(10-8-21)16(24)11-13-3-5-14(6-4-13)17(18,19)20/h3-6,15,23H,2,7-12H2,1H3/t15-/m0/s1
InChIKeyRHFMVUNRPVBVFK-HNNXBMFYSA-N
MW344.38 g/mol
LogP2.16
Rot. Bonds5

About 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 95613238) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID95613238
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC[C@H](O)CN1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O2/c1-2-15(23)12-21-7-9-22(10-8-21)16(24)11-13-3-5-14(6-4-13)17(18,19)20/h3-6,15,23H,2,7-12H2,1H3/t15-/m0/s1
InChIKeyRHFMVUNRPVBVFK-HNNXBMFYSA-N
XLogP2.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

2-(4-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95337967
N-butan-2-yl-2-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]acetamide
CID 134043894
4-[(2S)-2-hydroxybutyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 97025685
2-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110766836
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95613223
1-[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 98330127
2-(4-ethoxyphenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95348538
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119646509
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 78905080
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 95750555
2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone
CID 46445331
3-(2-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]propan-1-one
CID 95351563

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 95613238) is 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is CC[C@H](O)CN1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is RHFMVUNRPVBVFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-2-15(23)12-21-7-9-22(10-8-21)16(24)11-13-3-5-14(6-4-13)17(18,19)20/h3-6,15,23H,2,7-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 344.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 95613238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).