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

C20H31F3N4O — CID 3049823

IUPAC2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol
SMILESCC(CO)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H31F3N4O/c1-17(16-28)26-11-7-24(8-12-26)5-6-25-9-13-27(14-10-25)19-4-2-3-18(15-19)20(21,22)23/h2-4,15,17,28H,5-14,16H2,1H3
InChIKeyDYQLHYUIRNGTOZ-UHFFFAOYSA-N
MW400.49 g/mol
LogP1.83
Rot. Bonds6

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

2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol (PubChem CID 3049823) has the molecular formula C20H31F3N4O and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol
PubChem CID3049823
Molecular FormulaC20H31F3N4O
Molecular Weight400.49 g/mol
Exact Mass400.24
IUPAC Name2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol
SMILESCC(CO)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H31F3N4O/c1-17(16-28)26-11-7-24(8-12-26)5-6-25-9-13-27(14-10-25)19-4-2-3-18(15-19)20(21,22)23/h2-4,15,17,28H,5-14,16H2,1H3
InChIKeyDYQLHYUIRNGTOZ-UHFFFAOYSA-N
XLogP1.83
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol (CID 3049823) is 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol is CC(CO)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
The InChIKey is DYQLHYUIRNGTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O/c1-17(16-28)26-11-7-24(8-12-26)5-6-25-9-13-27(14-10-25)19-4-2-3-18(15-19)20(21,22)23/h2-4,15,17,28H,5-14,16H2,1H3.
What are the key properties of 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
2-[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, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 3049823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).