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

C22H21F3N6OS — CID 24509502

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCc1ccc(Cc2cnc(NC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)s2)cc1
InChIInChI=1S/C22H21F3N6OS/c1-12-4-6-15(7-5-12)10-16-11-26-21(33-16)28-18(32)9-8-17-13(2)27-20-29-19(22(23,24)25)30-31(20)14(17)3/h4-7,11H,8-10H2,1-3H3,(H,26,28,32)
InChIKeyPFJAQEOYKJUQTF-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.69
Rot. Bonds6

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

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 24509502) has the molecular formula C22H21F3N6OS and a molecular weight of 474.51 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID24509502
Molecular FormulaC22H21F3N6OS
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESCc1ccc(Cc2cnc(NC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)s2)cc1
InChIInChI=1S/C22H21F3N6OS/c1-12-4-6-15(7-5-12)10-16-11-26-21(33-16)28-18(32)9-8-17-13(2)27-20-29-19(22(23,24)25)30-31(20)14(17)3/h4-7,11H,8-10H2,1-3H3,(H,26,28,32)
InChIKeyPFJAQEOYKJUQTF-UHFFFAOYSA-N
XLogP4.69
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 17476485
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 16622528
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylpropanamide
CID 17460504
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 37115162
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 46632424
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(6-methoxy-3-pyridinyl)propanamide
CID 26737067
4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 27407172
N-(5-tert-butyl-2-hydroxyphenyl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 27673080
N-cyclopentyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 17445392
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide
CID 27567208
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 134059976
2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55433497

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-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide (CID 24509502) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide is Cc1ccc(Cc2cnc(NC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)s2)cc1.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is PFJAQEOYKJUQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6OS/c1-12-4-6-15(7-5-12)10-16-11-26-21(33-16)28-18(32)9-8-17-13(2)27-20-29-19(22(23,24)25)30-31(20)14(17)3/h4-7,11H,8-10H2,1-3H3,(H,26,28,32).
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 474.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 24509502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).