[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C24H21F3N6O3 — CID 46098289

IUPAC[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H21F3N6O3/c1-35-18-6-2-16(3-7-18)20-14-28-23-29-15-30-33(23)21(20)31-10-12-32(13-11-31)22(34)17-4-8-19(9-5-17)36-24(25,26)27/h2-9,14-15H,10-13H2,1H3
InChIKeyDPGOOVZOAANKOL-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.66
Rot. Bonds5

About [4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 46098289) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is [4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID46098289
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Name[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H21F3N6O3/c1-35-18-6-2-16(3-7-18)20-14-28-23-29-15-30-33(23)21(20)31-10-12-32(13-11-31)22(34)17-4-8-19(9-5-17)36-24(25,26)27/h2-9,14-15H,10-13H2,1H3
InChIKeyDPGOOVZOAANKOL-UHFFFAOYSA-N
XLogP3.66
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-fluorophenyl)-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 24720138
(4-ethylphenyl)-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 92772755
6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098419
7-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46097588
2-(2,5-dimethoxyphenyl)-1-[4-[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone
CID 46098521
2-[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 24720159
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098773
7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098701
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 40676851
(4-tert-butylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840699
[4-(6-methoxypyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 155766429

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 46098289) is [4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is COc1ccc(-c2cnc3ncnn3c2N2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is DPGOOVZOAANKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-35-18-6-2-16(3-7-18)20-14-28-23-29-15-30-33(23)21(20)31-10-12-32(13-11-31)22(34)17-4-8-19(9-5-17)36-24(25,26)27/h2-9,14-15H,10-13H2,1H3.
What are the key properties of [4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 498.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 46098289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).