2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide

C26H22F3N5O3 — CID 46004563

About 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide

2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (PubChem CID 46004563) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 46004563
• Molecular Formula: C26H22F3N5O3
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.17
• IUPAC Name: 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
• SMILES: Cc1ccc(-n2nc(C(=O)NCc3ccccn3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1C
• InChI: InChI=1S/C26H22F3N5O3/c1-16-6-11-21(13-17(16)2)34-25(37)33(15-18-7-9-19(10-8-18)26(27,28)29)24(36)22(32-34)23(35)31-14-20-5-3-4-12-30-20/h3-13H,14-15H2,1-2H3,(H,31,35)
• InChIKey: PRROBXWSNZADRD-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (CID 46004563) is 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCc3ccccn3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1C.

What is the InChIKey of 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?

The InChIKey is PRROBXWSNZADRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c1-16-6-11-21(13-17(16)2)34-25(37)33(15-18-7-9-19(10-8-18)26(27,28)29)24(36)22(32-34)23(35)31-14-20-5-3-4-12-30-20/h3-13H,14-15H2,1-2H3,(H,31,35).

What are the key properties of 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?

2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).