1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

C22H27F3N2O2 — CID 2846426

IUPAC1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1ccc(CC(C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C22H27F3N2O2/c1-16(13-17-7-8-20(28-2)21(14-17)29-3)26-9-11-27(12-10-26)19-6-4-5-18(15-19)22(23,24)25/h4-8,14-16H,9-13H2,1-3H3
InChIKeySBLKUDGIULXZDL-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.48
Rot. Bonds6

About 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 2846426) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID2846426
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1ccc(CC(C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C22H27F3N2O2/c1-16(13-17-7-8-20(28-2)21(14-17)29-3)26-9-11-27(12-10-26)19-6-4-5-18(15-19)22(23,24)25/h4-8,14-16H,9-13H2,1-3H3
InChIKeySBLKUDGIULXZDL-UHFFFAOYSA-N
XLogP4.48
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 2846426) is 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine is COc1ccc(CC(C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is SBLKUDGIULXZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-16(13-17-7-8-20(28-2)21(14-17)29-3)26-9-11-27(12-10-26)19-6-4-5-18(15-19)22(23,24)25/h4-8,14-16H,9-13H2,1-3H3.
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 408.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 2846426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).