2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

C22H24F3N5O2 — CID 110221484

IUPAC2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)c(C)c1
InChIInChI=1S/C22H24F3N5O2/c1-13-4-5-18(14(2)10-13)32-15(3)20(31)29-8-6-16(7-9-29)17-11-19(22(23,24)25)30-21(28-17)26-12-27-30/h4-5,10-12,15-16H,6-9H2,1-3H3
InChIKeyRJEMJFQSUTVXSX-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.93
Rot. Bonds4

About 2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 110221484) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
PubChem CID110221484
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)c(C)c1
InChIInChI=1S/C22H24F3N5O2/c1-13-4-5-18(14(2)10-13)32-15(3)20(31)29-8-6-16(7-9-29)17-11-19(22(23,24)25)30-21(28-17)26-12-27-30/h4-5,10-12,15-16H,6-9H2,1-3H3
InChIKeyRJEMJFQSUTVXSX-UHFFFAOYSA-N
XLogP3.93
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
CID 110221475
oxolan-2-yl-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 46954977
2-(2-bromo-4-methylphenoxy)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 55853078
2-hydroxypropane-1,2,3-tricarboxylic acid;(2-methylcyclopropyl)-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 171670466
[(1R)-3,4-dihydro-1H-isochromen-1-yl]-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 92576255
(2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 92556074
2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
1-[2-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793798
2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 6470912
2-amino-1-[4-[2-(2,4-dimethylphenoxy)propanoyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 120990416
(2S)-2-(2,4-dimethylphenoxy)-1-[(2R)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92556078
2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (CID 110221484) is 2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is Cc1ccc(OC(C)C(=O)N2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is RJEMJFQSUTVXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-13-4-5-18(14(2)10-13)32-15(3)20(31)29-8-6-16(7-9-29)17-11-19(22(23,24)25)30-21(28-17)26-12-27-30/h4-5,10-12,15-16H,6-9H2,1-3H3.
What are the key properties of 2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 447.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-1-[4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110221484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).