2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

C21H22ClF3N2O — CID 141146785

IUPAC2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESC[C@H]1CN(Cc2cccc(C(F)(F)F)c2)CCN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClF3N2O/c1-15-13-26(14-17-3-2-4-18(11-17)21(23,24)25)9-10-27(15)20(28)12-16-5-7-19(22)8-6-16/h2-8,11,15H,9-10,12-14H2,1H3/t15-/m0/s1
InChIKeyZKVUBESOUUITGS-HNNXBMFYSA-N
MW410.87 g/mol
LogP4.63
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 141146785) has the molecular formula C21H22ClF3N2O and a molecular weight of 410.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID141146785
Molecular FormulaC21H22ClF3N2O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESC[C@H]1CN(Cc2cccc(C(F)(F)F)c2)CCN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClF3N2O/c1-15-13-26(14-17-3-2-4-18(11-17)21(23,24)25)9-10-27(15)20(28)12-16-5-7-19(22)8-6-16/h2-8,11,15H,9-10,12-14H2,1H3/t15-/m0/s1
InChIKeyZKVUBESOUUITGS-HNNXBMFYSA-N
XLogP4.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
CID 122029240
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092
1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 77185796
1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid
CID 143233099
2-(4-chlorophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 110707760
2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 16671123
(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
CID 69250292
2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 73058896
2-(4-chloroanilino)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264535
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
6-methyl-1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 122083935

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 141146785) is 2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is C[C@H]1CN(Cc2cccc(C(F)(F)F)c2)CCN1C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is ZKVUBESOUUITGS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O/c1-15-13-26(14-17-3-2-4-18(11-17)21(23,24)25)9-10-27(15)20(28)12-16-5-7-19(22)8-6-16/h2-8,11,15H,9-10,12-14H2,1H3/t15-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 410.87 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 141146785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).