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

C25H24F3N5O — CID 46568330

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

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(4-phenylphenyl)ethyl]propanamide (PubChem CID 46568330) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(4-phenylphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(4-phenylphenyl)ethyl]propanamide
• PubChem CID: 46568330
• Molecular Formula: C25H24F3N5O
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.19
• IUPAC Name: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(4-phenylphenyl)ethyl]propanamide
• SMILES: Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC(C)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C25H24F3N5O/c1-15(18-9-11-20(12-10-18)19-7-5-4-6-8-19)29-22(34)14-13-21-16(2)30-24-31-23(25(26,27)28)32-33(24)17(21)3/h4-12,15H,13-14H2,1-3H3,(H,29,34)
• InChIKey: SFBOUVXKRKTCSS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[1-(4-phenylphenyl)ethyl]propanamide?

The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(4-phenylphenyl)ethyl]propanamide (CID 46568330) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(4-phenylphenyl)ethyl]propanamide.

What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(4-phenylphenyl)ethyl]propanamide?

The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(4-phenylphenyl)ethyl]propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC(C)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is SFBOUVXKRKTCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O/c1-15(18-9-11-20(12-10-18)19-7-5-4-6-8-19)29-22(34)14-13-21-16(2)30-24-31-23(25(26,27)28)32-33(24)17(21)3/h4-12,15H,13-14H2,1-3H3,(H,29,34).

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

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(4-phenylphenyl)ethyl]propanamide has a molecular weight of 467.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[1-(4-phenylphenyl)ethyl]propanamide is sourced from PubChem (CID 46568330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).