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

C37H35F4N5O3 — CID 68976259

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

N-benzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-6-(2-phenylethyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 68976259) has the molecular formula C37H35F4N5O3 and a molecular weight of 673.71 g/mol. Its IUPAC name is N-benzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-6-(2-phenylethyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-6-(2-phenylethyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 68976259
• Molecular Formula: C37H35F4N5O3
• Molecular Weight: 673.71 g/mol
• Exact Mass: 673.27
• IUPAC Name: N-benzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-6-(2-phenylethyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: O=C1C(CCc2ccccc2)N2C(=O)CN(Cc3ccc(F)cc3)N(C(=O)NCc3ccccc3)C2CN1Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C37H35F4N5O3/c38-31-17-14-28(15-18-31)23-44-25-34(47)45-32(19-16-26-8-3-1-4-9-26)35(48)43(22-29-12-7-13-30(20-29)37(39,40)41)24-33(45)46(44)36(49)42-21-27-10-5-2-6-11-27/h1-15,17-18,20,32-33H,16,19,21-25H2,(H,42,49)
• InChIKey: CKUSJGAFXAIKNE-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.71
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-6-(2-phenylethyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 68976259) is N-benzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-6-(2-phenylethyl)-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 N-benzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-6-(2-phenylethyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for N-benzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-6-(2-phenylethyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is O=C1C(CCc2ccccc2)N2C(=O)CN(Cc3ccc(F)cc3)N(C(=O)NCc3ccccc3)C2CN1Cc1cccc(C(F)(F)F)c1.

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

The InChIKey is CKUSJGAFXAIKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F4N5O3/c38-31-17-14-28(15-18-31)23-44-25-34(47)45-32(19-16-26-8-3-1-4-9-26)35(48)43(22-29-12-7-13-30(20-29)37(39,40)41)24-33(45)46(44)36(49)42-21-27-10-5-2-6-11-27/h1-15,17-18,20,32-33H,16,19,21-25H2,(H,42,49).

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

N-benzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-6-(2-phenylethyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 673.71 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-6-(2-phenylethyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 68976259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).