2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone

C19H18F4N6O2 — CID 78898954

IUPAC2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C19H18F4N6O2/c1-12-10-15(29-18(24-12)25-17(26-29)19(21,22)23)27-6-8-28(9-7-27)16(30)11-31-14-4-2-13(20)3-5-14/h2-5,10H,6-9,11H2,1H3
InChIKeyHLGAYILQJODIQH-UHFFFAOYSA-N
MW438.39 g/mol
LogP2.32
Rot. Bonds4

About 2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone (PubChem CID 78898954) has the molecular formula C19H18F4N6O2 and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
PubChem CID78898954
Molecular FormulaC19H18F4N6O2
Molecular Weight438.39 g/mol
Exact Mass438.14
IUPAC Name2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C19H18F4N6O2/c1-12-10-15(29-18(24-12)25-17(26-29)19(21,22)23)27-6-8-28(9-7-27)16(30)11-31-14-4-2-13(20)3-5-14/h2-5,10H,6-9,11H2,1H3
InChIKeyHLGAYILQJODIQH-UHFFFAOYSA-N
XLogP2.32
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(4-Methoxyphenyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl](morpholino)methanone
CID 645917
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N'-(2-phenoxyacetyl)acetohydrazide
CID 8057131
3-[6-(4-Phenoxypiperidin-1-yl)pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 16732154
Tert-butyl 4-(2-(4-((2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl)phenoxy)ethyl)piperazine-1-carboxylate
CID 68379171
N-(4-Ethoxyphenyl)-N-methyl-3-[6-(morpholin-4-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamide
CID 20956867
2-Phenoxy-1-[4-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-piperazin-1-yl]-ethanone
CID 652995
7-[4-(2-Methoxyphenyl)piperazin-1-yl]-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5307950
N-{[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]methyl}-2-(3-methylphenoxy)acetamide
CID 91893463
7-(difluoromethyl)-N-(2-ethoxyphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 969630
1-(4-([1,2,4]Triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 25854659
(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 2454915
(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2458261

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone (CID 78898954) is 2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
The InChIKey is HLGAYILQJODIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N6O2/c1-12-10-15(29-18(24-12)25-17(26-29)19(21,22)23)27-6-8-28(9-7-27)16(30)11-31-14-4-2-13(20)3-5-14/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone has a molecular weight of 438.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 78898954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).