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

C20H16F4N6OS — CID 46632424

IUPAC3-[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
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H16F4N6OS/c1-10-14(11(2)30-18(25-10)28-17(29-30)20(22,23)24)7-8-16(31)27-19-26-15(9-32-19)12-3-5-13(21)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,26,27,31)
InChIKeyOKAATTQXNJSBTJ-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.59
Rot. Bonds5

About 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

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 (PubChem CID 46632424) has the molecular formula C20H16F4N6OS and a molecular weight of 464.45 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[4-(4-fluorophenyl)-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-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID46632424
Molecular FormulaC20H16F4N6OS
Molecular Weight464.45 g/mol
Exact Mass464.10
IUPAC Name3-[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
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H16F4N6OS/c1-10-14(11(2)30-18(25-10)28-17(29-30)20(22,23)24)7-8-16(31)27-19-26-15(9-32-19)12-3-5-13(21)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,26,27,31)
InChIKeyOKAATTQXNJSBTJ-UHFFFAOYSA-N
XLogP4.59
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.59
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
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylpropanamide
CID 17460504
[2-(4-fluoroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030414
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1-thiophen-2-ylethyl)propanamide
CID 46664157
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 9398428
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
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 46568330
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 26645257
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 16562158
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 46650095
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(6-methoxy-3-pyridinyl)propanamide
CID 26737067
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-pentan-3-ylpropanamide
CID 134030154

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-(4-fluorophenyl)-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-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide (CID 46632424) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 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?
The InChIKey is OKAATTQXNJSBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6OS/c1-10-14(11(2)30-18(25-10)28-17(29-30)20(22,23)24)7-8-16(31)27-19-26-15(9-32-19)12-3-5-13(21)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,26,27,31).
What are the key properties of 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?
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 has a molecular weight of 464.45 g/mol, XLogP of 4.59, 5 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-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 46632424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).