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

C36H38F6N4O4 — CID 10032694

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1ccc(C[C@@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]3CN(Cc4ccccc4)C(=O)[C@H](CCCCN)N3C2=O)cc1
InChIInChI=1S/C36H38F6N4O4/c1-23-10-12-24(13-11-23)15-27-20-45(34(49)50-22-26-16-28(35(37,38)39)18-29(17-26)36(40,41)42)31-21-44(19-25-7-3-2-4-8-25)33(48)30(9-5-6-14-43)46(31)32(27)47/h2-4,7-8,10-13,16-18,27,30-31H,5-6,9,14-15,19-22,43H2,1H3/t27-,30+,31-/m1/s1
InChIKeyQLMRSXDUMJGUKP-JMJMSVOMSA-N
MW704.71 g/mol
LogP6.54
Rot. Bonds10

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

[3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 10032694) has the molecular formula C36H38F6N4O4 and a molecular weight of 704.71 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID10032694
Molecular FormulaC36H38F6N4O4
Molecular Weight704.71 g/mol
Exact Mass704.28
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCc1ccc(C[C@@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]3CN(Cc4ccccc4)C(=O)[C@H](CCCCN)N3C2=O)cc1
InChIInChI=1S/C36H38F6N4O4/c1-23-10-12-24(13-11-23)15-27-20-45(34(49)50-22-26-16-28(35(37,38)39)18-29(17-26)36(40,41)42)31-21-44(19-25-7-3-2-4-8-25)33(48)30(9-5-6-14-43)46(31)32(27)47/h2-4,7-8,10-13,16-18,27,30-31H,5-6,9,14-15,19-22,43H2,1H3/t27-,30+,31-/m1/s1
InChIKeyQLMRSXDUMJGUKP-JMJMSVOMSA-N
XLogP6.54
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 10032694) is [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is Cc1ccc(C[C@@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]3CN(Cc4ccccc4)C(=O)[C@H](CCCCN)N3C2=O)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is QLMRSXDUMJGUKP-JMJMSVOMSA-N. The full InChI is InChI=1S/C36H38F6N4O4/c1-23-10-12-24(13-11-23)15-27-20-45(34(49)50-22-26-16-28(35(37,38)39)18-29(17-26)36(40,41)42)31-21-44(19-25-7-3-2-4-8-25)33(48)30(9-5-6-14-43)46(31)32(27)47/h2-4,7-8,10-13,16-18,27,30-31H,5-6,9,14-15,19-22,43H2,1H3/t27-,30+,31-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 704.71 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl (3R,6S,9aS)-6-(4-aminobutyl)-8-benzyl-3-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 10032694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).