2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide

C22H18F3N5O2 — CID 92599493

IUPAC2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide
SMILESCOc1cccc(CC(=O)NCc2ccc(-c3ccnc4nc(C(F)(F)F)nn34)cc2)c1
InChIInChI=1S/C22H18F3N5O2/c1-32-17-4-2-3-15(11-17)12-19(31)27-13-14-5-7-16(8-6-14)18-9-10-26-21-28-20(22(23,24)25)29-30(18)21/h2-11H,12-13H2,1H3,(H,27,31)
InChIKeyPODDSZKEPKZFJK-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.68
Rot. Bonds6

About 2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide

2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide (PubChem CID 92599493) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide
PubChem CID92599493
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide
SMILESCOc1cccc(CC(=O)NCc2ccc(-c3ccnc4nc(C(F)(F)F)nn34)cc2)c1
InChIInChI=1S/C22H18F3N5O2/c1-32-17-4-2-3-15(11-17)12-19(31)27-13-14-5-7-16(8-6-14)18-9-10-26-21-28-20(22(23,24)25)29-30(18)21/h2-11H,12-13H2,1H3,(H,27,31)
InChIKeyPODDSZKEPKZFJK-UHFFFAOYSA-N
XLogP3.68
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2R)-oxan-2-yl]methoxy]-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide
CID 92570131
2-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide
CID 95851402
5-oxo-1-propan-2-yl-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]pyrrolidine-3-carboxamide
CID 110218944
(3R)-5-oxo-1-propan-2-yl-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]pyrrolidine-3-carboxamide
CID 92579258
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]acetamide
CID 16622619
2-(3-methoxyphenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 154884880
2-(3-methoxyphenyl)-N-[(1-methylbenzimidazol-5-yl)methyl]acetamide
CID 110785836
N-hydroxy-4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]benzamide
CID 90480233
2-(3-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 33117583
5-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 50814959
2-(3-methoxyphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 38528215
2-(3-methoxyphenyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]acetamide
CID 55707019

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide (CID 92599493) is 2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide is COc1cccc(CC(=O)NCc2ccc(-c3ccnc4nc(C(F)(F)F)nn34)cc2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide?
The InChIKey is PODDSZKEPKZFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-32-17-4-2-3-15(11-17)12-19(31)27-13-14-5-7-16(8-6-14)18-9-10-26-21-28-20(22(23,24)25)29-30(18)21/h2-11H,12-13H2,1H3,(H,27,31).
What are the key properties of 2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide?
2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide has a molecular weight of 441.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 92599493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).