(6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C32H34F3N5O4 — CID 162580093

About (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 162580093) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 162580093
• Molecular Formula: C32H34F3N5O4
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.26
• IUPAC Name: (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CCOc1ccc(CNC(=O)N2[C@H]3CN(Cc4cccc(C(F)(F)F)c4)C(=O)[C@H](Cc4ccccc4)N3C(=O)CN2C)cc1
• InChI: InChI=1S/C32H34F3N5O4/c1-3-44-26-14-12-23(13-15-26)18-36-31(43)40-28-20-38(19-24-10-7-11-25(16-24)32(33,34)35)30(42)27(17-22-8-5-4-6-9-22)39(28)29(41)21-37(40)2/h4-16,27-28H,3,17-21H2,1-2H3,(H,36,43)/t27-,28-/m0/s1
• InChIKey: KXBBABAMKCCWKI-NSOVKSMOSA-N
• XLogP: 4.28
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 162580093) is (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCOc1ccc(CNC(=O)N2[C@H]3CN(Cc4cccc(C(F)(F)F)c4)C(=O)[C@H](Cc4ccccc4)N3C(=O)CN2C)cc1.

What is the InChIKey of (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is KXBBABAMKCCWKI-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H34F3N5O4/c1-3-44-26-14-12-23(13-15-26)18-36-31(43)40-28-20-38(19-24-10-7-11-25(16-24)32(33,34)35)30(42)27(17-22-8-5-4-6-9-22)39(28)29(41)21-37(40)2/h4-16,27-28H,3,17-21H2,1-2H3,(H,36,43)/t27-,28-/m0/s1.

What are the key properties of (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 609.65 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-6-benzyl-N-[(4-ethoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 162580093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).