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

C25H19F4N5O3 — CID 46005389

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

4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (PubChem CID 46005389) has the molecular formula C25H19F4N5O3 and a molecular weight of 513.45 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 46005389
• Molecular Formula: C25H19F4N5O3
• Molecular Weight: 513.45 g/mol
• Exact Mass: 513.14
• IUPAC Name: 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
• SMILES: O=C(NCCc1ccccn1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O
• InChI: InChI=1S/C25H19F4N5O3/c26-18-5-3-4-16(14-18)15-33-23(36)21(22(35)31-13-11-19-6-1-2-12-30-19)32-34(24(33)37)20-9-7-17(8-10-20)25(27,28)29/h1-10,12,14H,11,13,15H2,(H,31,35)
• InChIKey: LYRPJBPSSQRFTG-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (CID 46005389) is 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is O=C(NCCc1ccccn1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O.

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

The InChIKey is LYRPJBPSSQRFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O3/c26-18-5-3-4-16(14-18)15-33-23(36)21(22(35)31-13-11-19-6-1-2-12-30-19)32-34(24(33)37)20-9-7-17(8-10-20)25(27,28)29/h1-10,12,14H,11,13,15H2,(H,31,35).

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

4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 513.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).