N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide

C22H26F3N5O3 — CID 43067902

IUPACN-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
SMILESCCOc1ccc(C(C)NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1OCC
InChIInChI=1S/C22H26F3N5O3/c1-6-32-17-9-8-15(10-18(17)33-7-2)12(3)26-19(31)11-16-13(4)27-21-28-20(22(23,24)25)29-30(21)14(16)5/h8-10,12H,6-7,11H2,1-5H3,(H,26,31)
InChIKeyASWBNQSVNDFDTO-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.98
Rot. Bonds8

About N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide

N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (PubChem CID 43067902) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
PubChem CID43067902
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC NameN-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
SMILESCCOc1ccc(C(C)NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1OCC
InChIInChI=1S/C22H26F3N5O3/c1-6-32-17-9-8-15(10-18(17)33-7-2)12(3)26-19(31)11-16-13(4)27-21-28-20(22(23,24)25)29-30(21)14(16)5/h8-10,12H,6-7,11H2,1-5H3,(H,26,31)
InChIKeyASWBNQSVNDFDTO-UHFFFAOYSA-N
XLogP3.98
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(3,4-diethoxyphenyl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 55395340
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 42030755
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 30237729
N-[(1R)-1-(4-chlorophenyl)propyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 26288257
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 51295859
N-(1-cyclopropylethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 18145140
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 46568330
ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
CID 24615574
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3,4-dipropoxyphenyl)ethyl]acetamide
CID 56546656
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 17483850
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-2-ylacetamide
CID 24615564
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-(2,4-dimethylphenyl)acetamide
CID 100755758

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (CID 43067902) is N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is CCOc1ccc(C(C)NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The InChIKey is ASWBNQSVNDFDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-6-32-17-9-8-15(10-18(17)33-7-2)12(3)26-19(31)11-16-13(4)27-21-28-20(22(23,24)25)29-30(21)14(16)5/h8-10,12H,6-7,11H2,1-5H3,(H,26,31).
What are the key properties of N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide has a molecular weight of 465.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 43067902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).