2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride

C22H27Cl2FN2O3 — CID 172780078

IUPAC2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
SMILESC[C@@H]1CN(C(=O)COc2ccc(Cl)cc2CO)[C@@H](C)CN1Cc1ccc(F)cc1.Cl
InChIInChI=1S/C22H26ClFN2O3.ClH/c1-15-11-26(16(2)10-25(15)12-17-3-6-20(24)7-4-17)22(28)14-29-21-8-5-19(23)9-18(21)13-27;/h3-9,15-16,27H,10-14H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyODFYFFHYFDEITE-RCPFAERMSA-N
MW457.37 g/mol
LogP3.89
Rot. Bonds6

About 2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride

2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride (PubChem CID 172780078) has the molecular formula C22H27Cl2FN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is 2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
PubChem CID172780078
Molecular FormulaC22H27Cl2FN2O3
Molecular Weight457.37 g/mol
Exact Mass456.14
IUPAC Name2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
SMILESC[C@@H]1CN(C(=O)COc2ccc(Cl)cc2CO)[C@@H](C)CN1Cc1ccc(F)cc1.Cl
InChIInChI=1S/C22H26ClFN2O3.ClH/c1-15-11-26(16(2)10-25(15)12-17-3-6-20(24)7-4-17)22(28)14-29-21-8-5-19(23)9-18(21)13-27;/h3-9,15-16,27H,10-14H2,1-2H3;1H/t15-,16+;/m1./s1
InChIKeyODFYFFHYFDEITE-RCPFAERMSA-N
XLogP3.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-2-(2-hydroxyethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 23405841
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
CID 87996843
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl-ethylphosphinic acid
CID 10028813
2-[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69104589
N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide
CID 59111304
2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide
CID 69296954
2-(2-acetyl-4-chlorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54360579
1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-2-sulfonic acid
CID 10186597
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride (CID 172780078) is 2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride is C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2CO)[C@@H](C)CN1Cc1ccc(F)cc1.Cl.
What is the InChIKey of 2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride?
The InChIKey is ODFYFFHYFDEITE-RCPFAERMSA-N. The full InChI is InChI=1S/C22H26ClFN2O3.ClH/c1-15-11-26(16(2)10-25(15)12-17-3-6-20(24)7-4-17)22(28)14-29-21-8-5-19(23)9-18(21)13-27;/h3-9,15-16,27H,10-14H2,1-2H3;1H/t15-,16+;/m1./s1.
What are the key properties of 2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride?
2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride has a molecular weight of 457.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 172780078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).