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

C24H32Cl2F2N2O3 — CID 3046269

IUPACethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride
SMILESCCOC(=O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C24H30F2N2O3.2ClH/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;2*1H
InChIKeyHEPQJDDYYBWZNI-UHFFFAOYSA-N
MW505.43 g/mol
LogP4.49
Rot. Bonds10

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

ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride (PubChem CID 3046269) has the molecular formula C24H32Cl2F2N2O3 and a molecular weight of 505.43 g/mol. Its IUPAC name is ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride
PubChem CID3046269
Molecular FormulaC24H32Cl2F2N2O3
Molecular Weight505.43 g/mol
Exact Mass504.18
IUPAC Nameethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride
SMILESCCOC(=O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C24H30F2N2O3.2ClH/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;2*1H
InChIKeyHEPQJDDYYBWZNI-UHFFFAOYSA-N
XLogP4.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 54.49
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;dihydrochloride?
The IUPAC name of ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride (CID 3046269) is ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride.
What is the SMILES notation for ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride?
The canonical SMILES for ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride is CCOC(=O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.
What is the InChIKey of ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride?
The InChIKey is HEPQJDDYYBWZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O3.2ClH/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;2*1H.
What are the key properties of ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride?
ethyl 3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoate;dihydrochloride has a molecular weight of 505.43 g/mol, XLogP of 4.49, 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;dihydrochloride is sourced from PubChem (CID 3046269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).