[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C34H36F4N4O4 — CID 71121259

About [3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 71121259) has the molecular formula C34H36F4N4O4 and a molecular weight of 640.68 g/mol. Its IUPAC name is [3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 71121259
• Molecular Formula: C34H36F4N4O4
• Molecular Weight: 640.68 g/mol
• Exact Mass: 640.27
• IUPAC Name: [3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• SMILES: NCCC[C@H]1C(=O)N(Cc2ccccc2)CC2N(C(=O)OCc3cc(CF)cc(C(F)(F)F)c3)C(Cc3ccccc3)CC(=O)N21
• InChI: InChI=1S/C34H36F4N4O4/c35-19-25-14-26(16-27(15-25)34(36,37)38)22-46-33(45)41-28(17-23-8-3-1-4-9-23)18-31(43)42-29(12-7-13-39)32(44)40(21-30(41)42)20-24-10-5-2-6-11-24/h1-6,8-11,14-16,28-30H,7,12-13,17-22,39H2/t28?,29-,30?/m0/s1
• InChIKey: IKXYDINRPGWNDJ-GBYJYRDPSA-N
• XLogP: 5.43
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 71121259) is [3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

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

The canonical SMILES for [3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is NCCC[C@H]1C(=O)N(Cc2ccccc2)CC2N(C(=O)OCc3cc(CF)cc(C(F)(F)F)c3)C(Cc3ccccc3)CC(=O)N21.

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

The InChIKey is IKXYDINRPGWNDJ-GBYJYRDPSA-N. The full InChI is InChI=1S/C34H36F4N4O4/c35-19-25-14-26(16-27(15-25)34(36,37)38)22-46-33(45)41-28(17-23-8-3-1-4-9-23)18-31(43)42-29(12-7-13-39)32(44)40(21-30(41)42)20-24-10-5-2-6-11-24/h1-6,8-11,14-16,28-30H,7,12-13,17-22,39H2/t28?,29-,30?/m0/s1.

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

[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 640.68 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl (6S)-6-(3-aminopropyl)-2,8-dibenzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 71121259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).