3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide

C21H24F3N5O2 — CID 24514629

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide
SMILESCCOc1ccc(CN(C)C(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C21H24F3N5O2/c1-5-31-16-8-6-15(7-9-16)12-28(4)18(30)11-10-17-13(2)25-20-26-19(21(22,23)24)27-29(20)14(17)3/h6-9H,5,10-12H2,1-4H3
InChIKeyDHUDZQLHLSCHGP-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.75
Rot. Bonds7

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide (PubChem CID 24514629) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide
PubChem CID24514629
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide
SMILESCCOc1ccc(CN(C)C(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C21H24F3N5O2/c1-5-31-16-8-6-15(7-9-16)12-28(4)18(30)11-10-17-13(2)25-20-26-19(21(22,23)24)27-29(20)14(17)3/h6-9H,5,10-12H2,1-4H3
InChIKeyDHUDZQLHLSCHGP-UHFFFAOYSA-N
XLogP3.75
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide
CID 18113388
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 38035306
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 18115455
N-[(2-bromophenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 31215782
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-hydroxyethyl)-N-methylpropanamide
CID 110886083
N-[(5-chloro-2-methoxyphenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 41437636
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-phenylpropanamide
CID 36676315
N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 55589441
methyl 2-[benzyl-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]amino]acetate
CID 55817104
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 39757211
N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide
CID 16621809
N-benzyl-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-ethylacetamide
CID 18145012

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide (CID 24514629) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide is CCOc1ccc(CN(C)C(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide?
The InChIKey is DHUDZQLHLSCHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-5-31-16-8-6-15(7-9-16)12-28(4)18(30)11-10-17-13(2)25-20-26-19(21(22,23)24)27-29(20)14(17)3/h6-9H,5,10-12H2,1-4H3.
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide has a molecular weight of 435.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 24514629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).