1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C28H31F3N2O2 — CID 25158434

IUPAC1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C28H31F3N2O2/c1-34-26-10-4-6-22(20-26)12-13-23-7-2-3-11-27(23)35-19-18-32-14-16-33(17-15-32)25-9-5-8-24(21-25)28(29,30)31/h2-11,20-21H,12-19H2,1H3
InChIKeyPXVPRODQEGDLBS-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.70
Rot. Bonds9

About 1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 25158434) has the molecular formula C28H31F3N2O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID25158434
Molecular FormulaC28H31F3N2O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C28H31F3N2O2/c1-34-26-10-4-6-22(20-26)12-13-23-7-2-3-11-27(23)35-19-18-32-14-16-33(17-15-32)25-9-5-8-24(21-25)28(29,30)31/h2-11,20-21H,12-19H2,1H3
InChIKeyPXVPRODQEGDLBS-UHFFFAOYSA-N
XLogP5.70
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 25158434) is 1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is COc1cccc(CCc2ccccc2OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is PXVPRODQEGDLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O2/c1-34-26-10-4-6-22(20-26)12-13-23-7-2-3-11-27(23)35-19-18-32-14-16-33(17-15-32)25-9-5-8-24(21-25)28(29,30)31/h2-11,20-21H,12-19H2,1H3.
What are the key properties of 1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 484.56 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 25158434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).