2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride

C21H28Cl5N3O5 — CID 18408910

IUPAC2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride
SMILESCl.Cl.O=C(COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C21H26Cl3N3O5.2ClH/c22-21(23,24)14-32-20(30)13-31-17-3-1-15(2-4-17)18(28)11-27-10-9-26(12-19(27)29)16-5-7-25-8-6-16;;/h1-4,16,25H,5-14H2;2*1H
InChIKeyWVOFMTRMJHTMAF-UHFFFAOYSA-N
MW579.74 g/mol
LogP2.90
Rot. Bonds8

About 2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride

2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride (PubChem CID 18408910) has the molecular formula C21H28Cl5N3O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride
PubChem CID18408910
Molecular FormulaC21H28Cl5N3O5
Molecular Weight579.74 g/mol
Exact Mass577.05
IUPAC Name2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride
SMILESCl.Cl.O=C(COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C21H26Cl3N3O5.2ClH/c22-21(23,24)14-32-20(30)13-31-17-3-1-15(2-4-17)18(28)11-27-10-9-26(12-19(27)29)16-5-7-25-8-6-16;;/h1-4,16,25H,5-14H2;2*1H
InChIKeyWVOFMTRMJHTMAF-UHFFFAOYSA-N
XLogP2.90
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride with MolForge

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Related Compounds

[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenyl] butanoate
CID 70203770
1-acetyloxyethyl 4-[4-[2-[4-(2-hexan-2-yloxy-2-oxoethoxy)phenyl]-2-oxoethyl]-3-oxopiperazin-1-yl]piperidine-1-carboxylate
CID 18408858
2-[4-[1-imidazol-1-yl-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetic acid
CID 70345173
ethyl 2-[4-[2,5-dioxo-4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602916
1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018618
methyl 2-[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)-2-oxopiperazin-1-yl]acetate;dihydrochloride
CID 154919490
2-amino-1-[4-(2-piperidin-4-ylethoxy)phenyl]ethanone;hydrochloride
CID 170861062
4-(2-oxo-2-piperazin-1-ylethoxy)benzoic acid
CID 82147640
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 66847587
2-amino-1-[4-(piperidin-4-ylmethoxy)phenyl]ethanone
CID 170861083
2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
CID 19602881
3-oxo-2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)-2-phenoxybutanoic acid
CID 67657410

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride?
The IUPAC name of 2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride (CID 18408910) is 2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride.
What is the SMILES notation for 2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride?
The canonical SMILES for 2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride is Cl.Cl.O=C(COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride?
The InChIKey is WVOFMTRMJHTMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl3N3O5.2ClH/c22-21(23,24)14-32-20(30)13-31-17-3-1-15(2-4-17)18(28)11-27-10-9-26(12-19(27)29)16-5-7-25-8-6-16;;/h1-4,16,25H,5-14H2;2*1H.
What are the key properties of 2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride?
2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride has a molecular weight of 579.74 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-[4-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]phenoxy]acetate;dihydrochloride is sourced from PubChem (CID 18408910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).