2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone

C24H20ClF3N6O2 — CID 46092790

IUPAC2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C24H20ClF3N6O2/c25-18-4-6-19(7-5-18)36-15-21(35)32-10-12-33(13-11-32)23-30-22-29-9-8-20(34(22)31-23)16-2-1-3-17(14-16)24(26,27)28/h1-9,14H,10-13,15H2
InChIKeyOHOIVTQDLHYYDE-UHFFFAOYSA-N
MW516.91 g/mol
LogP4.19
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 46092790) has the molecular formula C24H20ClF3N6O2 and a molecular weight of 516.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID46092790
Molecular FormulaC24H20ClF3N6O2
Molecular Weight516.91 g/mol
Exact Mass516.13
IUPAC Name2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C24H20ClF3N6O2/c25-18-4-6-19(7-5-18)36-15-21(35)32-10-12-33(13-11-32)23-30-22-29-9-8-20(34(22)31-23)16-2-1-3-17(14-16)24(26,27)28/h1-9,14H,10-13,15H2
InChIKeyOHOIVTQDLHYYDE-UHFFFAOYSA-N
XLogP4.19
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.91
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 46092790) is 2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is OHOIVTQDLHYYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O2/c25-18-4-6-19(7-5-18)36-15-21(35)32-10-12-33(13-11-32)23-30-22-29-9-8-20(34(22)31-23)16-2-1-3-17(14-16)24(26,27)28/h1-9,14H,10-13,15H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 516.91 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46092790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).