ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride

C24H31ClF2N2O3 — CID 54584732

IUPACethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C24H30F2N2O3.ClH/c1-2-30-23(29)11-12-27-13-15-28(16-14-27)17-18-31-24(19-3-7-21(25)8-4-19)20-5-9-22(26)10-6-20;/h3-10,24H,2,11-18H2,1H3;1H
InChIKeyQXOKPOOOZBIHRF-UHFFFAOYSA-N
MW468.97 g/mol
LogP4.06
Rot. Bonds10

About ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride

ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride (PubChem CID 54584732) has the molecular formula C24H31ClF2N2O3 and a molecular weight of 468.97 g/mol. Its IUPAC name is ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride
PubChem CID54584732
Molecular FormulaC24H31ClF2N2O3
Molecular Weight468.97 g/mol
Exact Mass468.20
IUPAC Nameethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride
SMILESCCOC(=O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C24H30F2N2O3.ClH/c1-2-30-23(29)11-12-27-13-15-28(16-14-27)17-18-31-24(19-3-7-21(25)8-4-19)20-5-9-22(26)10-6-20;/h3-10,24H,2,11-18H2,1H3;1H
InChIKeyQXOKPOOOZBIHRF-UHFFFAOYSA-N
XLogP4.06
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride (CID 54584732) is ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride is CCOC(=O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride?
The InChIKey is QXOKPOOOZBIHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O3.ClH/c1-2-30-23(29)11-12-27-13-15-28(16-14-27)17-18-31-24(19-3-7-21(25)8-4-19)20-5-9-22(26)10-6-20;/h3-10,24H,2,11-18H2,1H3;1H.
What are the key properties of ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride?
ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride has a molecular weight of 468.97 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;hydrochloride is sourced from PubChem (CID 54584732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).