1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine

C28H34FN3O2 — CID 143708413

IUPAC1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine
SMILESCCOc1ccc(-c2ccc(CCc3cccc(F)c3)nc2OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C28H34FN3O2/c1-3-33-26-12-8-23(9-13-26)27-14-11-25(10-7-22-5-4-6-24(29)21-22)30-28(27)34-20-19-32-17-15-31(2)16-18-32/h4-6,8-9,11-14,21H,3,7,10,15-20H2,1-2H3
InChIKeyZMFUIOIVJPTCOX-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.70
Rot. Bonds10

About 1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine

1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine (PubChem CID 143708413) has the molecular formula C28H34FN3O2 and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine
PubChem CID143708413
Molecular FormulaC28H34FN3O2
Molecular Weight463.60 g/mol
Exact Mass463.26
IUPAC Name1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine
SMILESCCOc1ccc(-c2ccc(CCc3cccc(F)c3)nc2OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C28H34FN3O2/c1-3-33-26-12-8-23(9-13-26)27-14-11-25(10-7-22-5-4-6-24(29)21-22)30-28(27)34-20-19-32-17-15-31(2)16-18-32/h4-6,8-9,11-14,21H,3,7,10,15-20H2,1-2H3
InChIKeyZMFUIOIVJPTCOX-UHFFFAOYSA-N
XLogP4.70
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine (CID 143708413) is 1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine is CCOc1ccc(-c2ccc(CCc3cccc(F)c3)nc2OCCN2CCN(C)CC2)cc1.
What is the InChIKey of 1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine?
The InChIKey is ZMFUIOIVJPTCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O2/c1-3-33-26-12-8-23(9-13-26)27-14-11-25(10-7-22-5-4-6-24(29)21-22)30-28(27)34-20-19-32-17-15-31(2)16-18-32/h4-6,8-9,11-14,21H,3,7,10,15-20H2,1-2H3.
What are the key properties of 1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine?
1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine has a molecular weight of 463.60 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(4-ethoxyphenyl)-6-[2-(3-fluorophenyl)ethyl]-2-pyridinyl]oxy]ethyl]-4-methylpiperazine is sourced from PubChem (CID 143708413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).