[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C97H114F9N13O14 — CID 160722530

About [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 160722530) has the molecular formula C97H114F9N13O14 and a molecular weight of 1857.04 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 160722530
• Molecular Formula: C97H114F9N13O14
• Molecular Weight: 1857.04 g/mol
• Exact Mass: 1855.85
• IUPAC Name: [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• SMILES: CCCNC(=O)NC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C)cc(C(F)(F)F)c3)C[C@@H](CC)C(=O)N21.CCCNC(=O)NC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C)cc(C(F)(F)F)c3)C[C@H](Cc3ccc(C)cc3)C(=O)N21.CC[C@@H]1CN(C(=O)OCc2cc(C)cc(C(F)(F)F)c2)[C@H]2CN(Cc3ccccc3)C(=O)[C@H](C(C)C)N2C1=O
• InChI: InChI=1S/C37H42F3N5O5.C31H38F3N5O5.C29H34F3N3O4/c1-4-14-41-35(48)42-19-31-34(47)43(20-27-8-6-5-7-9-27)22-32-44(21-29(33(46)45(31)32)17-26-12-10-24(2)11-13-26)36(49)50-23-28-15-25(3)16-30(18-28)37(38,39)40;1-4-11-35-29(42)36-15-25-28(41)37(16-21-9-7-6-8-10-21)18-26-38(17-23(5-2)27(40)39(25)26)30(43)44-19-22-12-20(3)13-24(14-22)31(32,33)34;1-5-22-15-34(28(38)39-17-21-11-19(4)12-23(13-21)29(30,31)32)24-16-33(14-20-9-7-6-8-10-20)27(37)25(18(2)3)35(24)26(22)36/h5-13,15-16,18,29,31-32H,4,14,17,19-23H2,1-3H3,(H2,41,42,48);6-10,12-14,23,25-26H,4-5,11,15-19H2,1-3H3,(H2,35,36,42);6-13,18,22,24-25H,5,14-17H2,1-4H3/t29-,31-,32+;23-,25+,26-;22-,24-,25+/m011/s1
• InChIKey: RTHCATUWEGYOEE-KVUUANMTSA-N
• XLogP: 14.89
• TPSA: 292.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.04
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 160722530) is [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is CCCNC(=O)NC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C)cc(C(F)(F)F)c3)C[C@@H](CC)C(=O)N21.CCCNC(=O)NC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C)cc(C(F)(F)F)c3)C[C@H](Cc3ccc(C)cc3)C(=O)N21.CC[C@@H]1CN(C(=O)OCc2cc(C)cc(C(F)(F)F)c2)[C@H]2CN(Cc3ccccc3)C(=O)[C@H](C(C)C)N2C1=O.

What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The InChIKey is RTHCATUWEGYOEE-KVUUANMTSA-N. The full InChI is InChI=1S/C37H42F3N5O5.C31H38F3N5O5.C29H34F3N3O4/c1-4-14-41-35(48)42-19-31-34(47)43(20-27-8-6-5-7-9-27)22-32-44(21-29(33(46)45(31)32)17-26-12-10-24(2)11-13-26)36(49)50-23-28-15-25(3)16-30(18-28)37(38,39)40;1-4-11-35-29(42)36-15-25-28(41)37(16-21-9-7-6-8-10-21)18-26-38(17-23(5-2)27(40)39(25)26)30(43)44-19-22-12-20(3)13-24(14-22)31(32,33)34;1-5-22-15-34(28(38)39-17-21-11-19(4)12-23(13-21)29(30,31)32)24-16-33(14-20-9-7-6-8-10-20)27(37)25(18(2)3)35(24)26(22)36/h5-13,15-16,18,29,31-32H,4,14,17,19-23H2,1-3H3,(H2,41,42,48);6-10,12-14,23,25-26H,4-5,11,15-19H2,1-3H3,(H2,35,36,42);6-13,18,22,24-25H,5,14-17H2,1-4H3/t29-,31-,32+;23-,25+,26-;22-,24-,25+/m011/s1.

What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 1857.04 g/mol, XLogP of 14.89, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-8-benzyl-3-ethyl-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate;[3-methyl-5-(trifluoromethyl)phenyl]methyl (3S,6S,9aS)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-6-[(propylcarbamoylamino)methyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 160722530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).