1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine

C23H27F3N2O — CID 171351261

IUPAC1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCOc1ccc(/C(C)=C/CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H27F3N2O/c1-18(20-5-9-22(29-2)10-6-20)11-12-27-13-15-28(16-14-27)17-19-3-7-21(8-4-19)23(24,25)26/h3-11H,12-17H2,1-2H3/b18-11+
InChIKeyPTGWAAKNSYOHMB-WOJGMQOQSA-N
MW404.48 g/mol
LogP4.94
Rot. Bonds6

About 1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine

1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 171351261) has the molecular formula C23H27F3N2O and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID171351261
Molecular FormulaC23H27F3N2O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCOc1ccc(/C(C)=C/CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C23H27F3N2O/c1-18(20-5-9-22(29-2)10-6-20)11-12-27-13-15-28(16-14-27)17-19-3-7-21(8-4-19)23(24,25)26/h3-11H,12-17H2,1-2H3/b18-11+
InChIKeyPTGWAAKNSYOHMB-WOJGMQOQSA-N
XLogP4.94
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (CID 171351261) is 1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine is COc1ccc(/C(C)=C/CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is PTGWAAKNSYOHMB-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H27F3N2O/c1-18(20-5-9-22(29-2)10-6-20)11-12-27-13-15-28(16-14-27)17-19-3-7-21(8-4-19)23(24,25)26/h3-11H,12-17H2,1-2H3/b18-11+.
What are the key properties of 1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 404.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-methoxyphenyl)but-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 171351261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).