4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide

C28H27FN4O3 — CID 93159673

About 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide

4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide (PubChem CID 93159673) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
• PubChem CID: 93159673
• Molecular Formula: C28H27FN4O3
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.21
• IUPAC Name: 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
• SMILES: CC(C)c1ccc(-n2nc(C(=O)N[C@H](C)c3ccccc3)c(=O)n(Cc3ccccc3F)c2=O)cc1
• InChI: InChI=1S/C28H27FN4O3/c1-18(2)20-13-15-23(16-14-20)33-28(36)32(17-22-11-7-8-12-24(22)29)27(35)25(31-33)26(34)30-19(3)21-9-5-4-6-10-21/h4-16,18-19H,17H2,1-3H3,(H,30,34)/t19-/m1/s1
• InChIKey: BJZOWVAPMZTLPI-LJQANCHMSA-N
• XLogP: 4.20
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?

The IUPAC name of 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide (CID 93159673) is 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide is CC(C)c1ccc(-n2nc(C(=O)N[C@H](C)c3ccccc3)c(=O)n(Cc3ccccc3F)c2=O)cc1.

What is the InChIKey of 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?

The InChIKey is BJZOWVAPMZTLPI-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-18(2)20-13-15-23(16-14-20)33-28(36)32(17-22-11-7-8-12-24(22)29)27(35)25(31-33)26(34)30-19(3)21-9-5-4-6-10-21/h4-16,18-19H,17H2,1-3H3,(H,30,34)/t19-/m1/s1.

What are the key properties of 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?

4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).