1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane

C29H36ClF3N2O — CID 143117258

IUPAC1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane
SMILESCC.CC.FC(F)(F)c1ccc(OC(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2)cc1
InChIInChI=1S/C25H24ClF3N2O.2C2H6/c26-21-7-4-8-22(17-21)31-15-13-30(14-16-31)18-24(19-5-2-1-3-6-19)32-23-11-9-20(10-12-23)25(27,28)29;2*1-2/h1-12,17,24H,13-16,18H2;2*1-2H3
InChIKeyZCVSELWTVSUVJN-UHFFFAOYSA-N
MW521.07 g/mol
LogP8.35
Rot. Bonds6

About 1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane

1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane (PubChem CID 143117258) has the molecular formula C29H36ClF3N2O and a molecular weight of 521.07 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane
PubChem CID143117258
Molecular FormulaC29H36ClF3N2O
Molecular Weight521.07 g/mol
Exact Mass520.25
IUPAC Name1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane
SMILESCC.CC.FC(F)(F)c1ccc(OC(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2)cc1
InChIInChI=1S/C25H24ClF3N2O.2C2H6/c26-21-7-4-8-22(17-21)31-15-13-30(14-16-31)18-24(19-5-2-1-3-6-19)32-23-11-9-20(10-12-23)25(27,28)29;2*1-2/h1-12,17,24H,13-16,18H2;2*1-2H3
InChIKeyZCVSELWTVSUVJN-UHFFFAOYSA-N
XLogP8.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.07
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane?
The IUPAC name of 1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane (CID 143117258) is 1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane?
The canonical SMILES for 1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane is CC.CC.FC(F)(F)c1ccc(OC(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane?
The InChIKey is ZCVSELWTVSUVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O.2C2H6/c26-21-7-4-8-22(17-21)31-15-13-30(14-16-31)18-24(19-5-2-1-3-6-19)32-23-11-9-20(10-12-23)25(27,28)29;2*1-2/h1-12,17,24H,13-16,18H2;2*1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane?
1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane has a molecular weight of 521.07 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[2-phenyl-2-[4-(trifluoromethyl)phenoxy]ethyl]piperazine;ethane is sourced from PubChem (CID 143117258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).