(6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

C25H26F4N4O3 — CID 71121278

About (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

(6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (PubChem CID 71121278) has the molecular formula C25H26F4N4O3 and a molecular weight of 506.50 g/mol. Its IUPAC name is (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
• PubChem CID: 71121278
• Molecular Formula: C25H26F4N4O3
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.19
• IUPAC Name: (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
• SMILES: C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)NCc3cc(CF)cc(C(F)(F)F)c3)CCC(=O)N21
• InChI: InChI=1S/C25H26F4N4O3/c1-16-23(35)31(14-17-5-3-2-4-6-17)15-21-32(8-7-22(34)33(16)21)24(36)30-13-19-9-18(12-26)10-20(11-19)25(27,28)29/h2-6,9-11,16,21H,7-8,12-15H2,1H3,(H,30,36)/t16-,21+/m0/s1
• InChIKey: JNAPOVPYXPNQCE-HRAATJIYSA-N
• XLogP: 3.68
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?

The IUPAC name of (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (CID 71121278) is (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?

The canonical SMILES for (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)NCc3cc(CF)cc(C(F)(F)F)c3)CCC(=O)N21.

What is the InChIKey of (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?

The InChIKey is JNAPOVPYXPNQCE-HRAATJIYSA-N. The full InChI is InChI=1S/C25H26F4N4O3/c1-16-23(35)31(14-17-5-3-2-4-6-17)15-21-32(8-7-22(34)33(16)21)24(36)30-13-19-9-18(12-26)10-20(11-19)25(27,28)29/h2-6,9-11,16,21H,7-8,12-15H2,1H3,(H,30,36)/t16-,21+/m0/s1.

What are the key properties of (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?

(6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide has a molecular weight of 506.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 71121278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).