3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol

C20H31F3N4O — CID 3049826

IUPAC3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H31F3N4O/c21-20(22,23)18-3-1-4-19(17-18)27-14-12-26(13-15-27)11-10-25-8-6-24(7-9-25)5-2-16-28/h1,3-4,17,28H,2,5-16H2
InChIKeyAFJNBUOQDJATHY-UHFFFAOYSA-N
MW400.49 g/mol
LogP1.83
Rot. Bonds7

About 3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol

3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol (PubChem CID 3049826) has the molecular formula C20H31F3N4O and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol
PubChem CID3049826
Molecular FormulaC20H31F3N4O
Molecular Weight400.49 g/mol
Exact Mass400.24
IUPAC Name3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H31F3N4O/c21-20(22,23)18-3-1-4-19(17-18)27-14-12-26(13-15-27)11-10-25-8-6-24(7-9-25)5-2-16-28/h1,3-4,17,28H,2,5-16H2
InChIKeyAFJNBUOQDJATHY-UHFFFAOYSA-N
XLogP1.83
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol (CID 3049826) is 3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol is OCCCN1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
The InChIKey is AFJNBUOQDJATHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O/c21-20(22,23)18-3-1-4-19(17-18)27-14-12-26(13-15-27)11-10-25-8-6-24(7-9-25)5-2-16-28/h1,3-4,17,28H,2,5-16H2.
What are the key properties of 3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol has a molecular weight of 400.49 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 3049826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).