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

C29H33F3N2O2 — CID 25156129

IUPAC1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C29H33F3N2O2/c1-35-27-11-4-7-23(21-27)13-14-24-8-2-3-12-28(24)36-20-6-15-33-16-18-34(19-17-33)26-10-5-9-25(22-26)29(30,31)32/h2-5,7-12,21-22H,6,13-20H2,1H3
InChIKeyZYTBQQBJAVGRKU-UHFFFAOYSA-N
MW498.59 g/mol
LogP6.09
Rot. Bonds10

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

1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 25156129) has the molecular formula C29H33F3N2O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID25156129
Molecular FormulaC29H33F3N2O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C29H33F3N2O2/c1-35-27-11-4-7-23(21-27)13-14-24-8-2-3-12-28(24)36-20-6-15-33-16-18-34(19-17-33)26-10-5-9-25(22-26)29(30,31)32/h2-5,7-12,21-22H,6,13-20H2,1H3
InChIKeyZYTBQQBJAVGRKU-UHFFFAOYSA-N
XLogP6.09
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 25156129) is 1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine is COc1cccc(CCc2ccccc2OCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is ZYTBQQBJAVGRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O2/c1-35-27-11-4-7-23(21-27)13-14-24-8-2-3-12-28(24)36-20-6-15-33-16-18-34(19-17-33)26-10-5-9-25(22-26)29(30,31)32/h2-5,7-12,21-22H,6,13-20H2,1H3.
What are the key properties of 1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 498.59 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 25156129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).