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

C21H33F3N4O — CID 3049824

IUPAC2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol
SMILESCC(C)(CO)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H33F3N4O/c1-20(2,17-29)28-14-10-26(11-15-28)7-6-25-8-12-27(13-9-25)19-5-3-4-18(16-19)21(22,23)24/h3-5,16,29H,6-15,17H2,1-2H3
InChIKeyOIRVILJOJAAFBP-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.22
Rot. Bonds6

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

2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol (PubChem CID 3049824) has the molecular formula C21H33F3N4O and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol
PubChem CID3049824
Molecular FormulaC21H33F3N4O
Molecular Weight414.52 g/mol
Exact Mass414.26
IUPAC Name2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol
SMILESCC(C)(CO)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H33F3N4O/c1-20(2,17-29)28-14-10-26(11-15-28)7-6-25-8-12-27(13-9-25)19-5-3-4-18(16-19)21(22,23)24/h3-5,16,29H,6-15,17H2,1-2H3
InChIKeyOIRVILJOJAAFBP-UHFFFAOYSA-N
XLogP2.22
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol (CID 3049824) is 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol is CC(C)(CO)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
The InChIKey is OIRVILJOJAAFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O/c1-20(2,17-29)28-14-10-26(11-15-28)7-6-25-8-12-27(13-9-25)19-5-3-4-18(16-19)21(22,23)24/h3-5,16,29H,6-15,17H2,1-2H3.
What are the key properties of 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol?
2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol has a molecular weight of 414.52 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 3049824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).