1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride

C26H29Cl2F3N2O — CID 155510410

IUPAC1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H27F3N2O.2ClH/c27-26(28,29)23-10-12-25(13-11-23)32-19-14-21-6-8-22(9-7-21)20-30-15-17-31(18-16-30)24-4-2-1-3-5-24;;/h1-13H,14-20H2;2*1H
InChIKeyLJULPICZYWDWBO-UHFFFAOYSA-N
MW513.43 g/mol
LogP6.49
Rot. Bonds7

About 1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride

1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride (PubChem CID 155510410) has the molecular formula C26H29Cl2F3N2O and a molecular weight of 513.43 g/mol. Its IUPAC name is 1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride
PubChem CID155510410
Molecular FormulaC26H29Cl2F3N2O
Molecular Weight513.43 g/mol
Exact Mass512.16
IUPAC Name1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H27F3N2O.2ClH/c27-26(28,29)23-10-12-25(13-11-23)32-19-14-21-6-8-22(9-7-21)20-30-15-17-31(18-16-30)24-4-2-1-3-5-24;;/h1-13H,14-20H2;2*1H
InChIKeyLJULPICZYWDWBO-UHFFFAOYSA-N
XLogP6.49
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride (CID 155510410) is 1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)c1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is LJULPICZYWDWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O.2ClH/c27-26(28,29)23-10-12-25(13-11-23)32-19-14-21-6-8-22(9-7-21)20-30-15-17-31(18-16-30)24-4-2-1-3-5-24;;/h1-13H,14-20H2;2*1H.
What are the key properties of 1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride?
1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 513.43 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 155510410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).