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

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

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 134059976) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name	3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID	134059976
Molecular Formula	C22H25F3N6O
Molecular Weight	446.48 g/mol
Exact Mass	446.20
IUPAC Name	3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide
SMILES	Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc(N2CCCCC2)cc1
InChI	InChI=1S/C22H25F3N6O/c1-14-18(15(2)31-21(26-14)28-20(29-31)22(23,24)25)10-11-19(32)27-16-6-8-17(9-7-16)30-12-4-3-5-13-30/h6-9H,3-5,10-13H2,1-2H3,(H,27,32)
InChIKey	OUYUHLUKGPYQPU-UHFFFAOYSA-N
XLogP	4.32
TPSA	75.42 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

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-piperidin-1-ylphenyl)propanamide?

The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide (CID 134059976) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)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-piperidin-1-ylphenyl)propanamide?

The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc(N2CCCCC2)cc1.

What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide?

The InChIKey is OUYUHLUKGPYQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-14-18(15(2)31-21(26-14)28-20(29-31)22(23,24)25)10-11-19(32)27-16-6-8-17(9-7-16)30-12-4-3-5-13-30/h6-9H,3-5,10-13H2,1-2H3,(H,27,32).

What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide?

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 446.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 134059976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).