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

C30H35F3N2O2 — CID 25156966

IUPAC1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C30H35F3N2O2/c1-36-28-12-6-8-24(22-28)14-15-25-9-2-3-13-29(25)37-21-5-4-16-34-17-19-35(20-18-34)27-11-7-10-26(23-27)30(31,32)33/h2-3,6-13,22-23H,4-5,14-21H2,1H3
InChIKeyJGSPPIYFQDHZNR-UHFFFAOYSA-N
MW512.62 g/mol
LogP6.48
Rot. Bonds11

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

1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 25156966) has the molecular formula C30H35F3N2O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID25156966
Molecular FormulaC30H35F3N2O2
Molecular Weight512.62 g/mol
Exact Mass512.27
IUPAC Name1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C30H35F3N2O2/c1-36-28-12-6-8-24(22-28)14-15-25-9-2-3-13-29(25)37-21-5-4-16-34-17-19-35(20-18-34)27-11-7-10-26(23-27)30(31,32)33/h2-3,6-13,22-23H,4-5,14-21H2,1H3
InChIKeyJGSPPIYFQDHZNR-UHFFFAOYSA-N
XLogP6.48
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 56.48
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-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 25156966) is 1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine is COc1cccc(CCc2ccccc2OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is JGSPPIYFQDHZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O2/c1-36-28-12-6-8-24(22-28)14-15-25-9-2-3-13-29(25)37-21-5-4-16-34-17-19-35(20-18-34)27-11-7-10-26(23-27)30(31,32)33/h2-3,6-13,22-23H,4-5,14-21H2,1H3.
What are the key properties of 1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 512.62 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 25156966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).