N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide

C19H18F3N5O3 — CID 16621809

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18F3N5O3/c1-10-13(11(2)27-18(23-10)24-17(25-27)19(20,21)22)7-16(28)26(3)8-12-4-5-14-15(6-12)30-9-29-14/h4-6H,7-9H2,1-3H3
InChIKeyVCFBVRGJMBQWTQ-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.69
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide (PubChem CID 16621809) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide
PubChem CID16621809
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18F3N5O3/c1-10-13(11(2)27-18(23-10)24-17(25-27)19(20,21)22)7-16(28)26(3)8-12-4-5-14-15(6-12)30-9-29-14/h4-6H,7-9H2,1-3H3
InChIKeyVCFBVRGJMBQWTQ-UHFFFAOYSA-N
XLogP2.69
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-ethylacetamide
CID 18145012
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-ethoxyphenyl)methyl]-N-methylpropanamide
CID 24514629
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
CID 154803381
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
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-ethyl-N-(2-methylphenyl)acetamide
CID 47022174
N-[(2-bromophenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 31215782
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 18112560
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34764567
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047267
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 18163575
(4-methylphenyl) 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 24615566

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide?
The InChIKey is VCFBVRGJMBQWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-10-13(11(2)27-18(23-10)24-17(25-27)19(20,21)22)7-16(28)26(3)8-12-4-5-14-15(6-12)30-9-29-14/h4-6H,7-9H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide has a molecular weight of 421.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylacetamide is sourced from PubChem (CID 16621809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).