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

C24H23F3N4O4 — CID 42836150

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

4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (PubChem CID 42836150) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 42836150
• Molecular Formula: C24H23F3N4O4
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.17
• IUPAC Name: 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
• SMILES: Cc1ccc(Cn2c(=O)c(C(=O)NCC3CCCO3)nn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
• InChI: InChI=1S/C24H23F3N4O4/c1-15-4-6-16(7-5-15)14-30-22(33)20(21(32)28-13-19-3-2-12-35-19)29-31(23(30)34)18-10-8-17(9-11-18)24(25,26)27/h4-11,19H,2-3,12-14H2,1H3,(H,28,32)
• InChIKey: VLJMCHOTBWWJJY-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (CID 42836150) is 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is Cc1ccc(Cn2c(=O)c(C(=O)NCC3CCCO3)nn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1.

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

The InChIKey is VLJMCHOTBWWJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-15-4-6-16(7-5-15)14-30-22(33)20(21(32)28-13-19-3-2-12-35-19)29-31(23(30)34)18-10-8-17(9-11-18)24(25,26)27/h4-11,19H,2-3,12-14H2,1H3,(H,28,32).

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

4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).