methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride

C22H26ClF3N2O4 — CID 16807256

IUPACmethyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.Cl
InChIInChI=1S/C22H25F3N2O4.ClH/c1-30-21(29)16-5-7-20(8-6-16)31-15-19(28)14-26-9-11-27(12-10-26)18-4-2-3-17(13-18)22(23,24)25;/h2-8,13,19,28H,9-12,14-15H2,1H3;1H
InChIKeyMEWWAXADNAMZKA-UHFFFAOYSA-N
MW474.91 g/mol
LogP3.48
Rot. Bonds7

About methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride

methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride (PubChem CID 16807256) has the molecular formula C22H26ClF3N2O4 and a molecular weight of 474.91 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride
PubChem CID16807256
Molecular FormulaC22H26ClF3N2O4
Molecular Weight474.91 g/mol
Exact Mass474.15
IUPAC Namemethyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.Cl
InChIInChI=1S/C22H25F3N2O4.ClH/c1-30-21(29)16-5-7-20(8-6-16)31-15-19(28)14-26-9-11-27(12-10-26)18-4-2-3-17(13-18)22(23,24)25;/h2-8,13,19,28H,9-12,14-15H2,1H3;1H
InChIKeyMEWWAXADNAMZKA-UHFFFAOYSA-N
XLogP3.48
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride?
The IUPAC name of methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride (CID 16807256) is methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride is COC(=O)c1ccc(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.Cl.
What is the InChIKey of methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride?
The InChIKey is MEWWAXADNAMZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4.ClH/c1-30-21(29)16-5-7-20(8-6-16)31-15-19(28)14-26-9-11-27(12-10-26)18-4-2-3-17(13-18)22(23,24)25;/h2-8,13,19,28H,9-12,14-15H2,1H3;1H.
What are the key properties of methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride?
methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride has a molecular weight of 474.91 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate;hydrochloride is sourced from PubChem (CID 16807256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).