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

C32H32F6N6O5 — CID 89290430

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESO=C(C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21)NCCCn1ccnc1
InChIInChI=1S/C32H32F6N6O5/c33-31(34,35)23-13-22(14-24(15-23)32(36,37)38)19-49-30(48)43-11-7-28(46)44-25(16-26(45)40-8-4-10-41-12-9-39-20-41)29(47)42(18-27(43)44)17-21-5-2-1-3-6-21/h1-3,5-6,9,12-15,20,25,27H,4,7-8,10-11,16-19H2,(H,40,45)/t25-,27+/m0/s1
InChIKeyJVRUJKHBYRVQQY-AHKZPQOWSA-N
MW694.63 g/mol
LogP4.43
Rot. Bonds10

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

[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 89290430) has the molecular formula C32H32F6N6O5 and a molecular weight of 694.63 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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 (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID89290430
Molecular FormulaC32H32F6N6O5
Molecular Weight694.63 g/mol
Exact Mass694.23
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESO=C(C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21)NCCCn1ccnc1
InChIInChI=1S/C32H32F6N6O5/c33-31(34,35)23-13-22(14-24(15-23)32(36,37)38)19-49-30(48)43-11-7-28(46)44-25(16-26(45)40-8-4-10-41-12-9-39-20-41)29(47)42(18-27(43)44)17-21-5-2-1-3-6-21/h1-3,5-6,9,12-15,20,25,27H,4,7-8,10-11,16-19H2,(H,40,45)/t25-,27+/m0/s1
InChIKeyJVRUJKHBYRVQQY-AHKZPQOWSA-N
XLogP4.43
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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 (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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 (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 89290430) is [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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 (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-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 (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is O=C(C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21)NCCCn1ccnc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is JVRUJKHBYRVQQY-AHKZPQOWSA-N. The full InChI is InChI=1S/C32H32F6N6O5/c33-31(34,35)23-13-22(14-24(15-23)32(36,37)38)19-49-30(48)43-11-7-28(46)44-25(16-26(45)40-8-4-10-41-12-9-39-20-41)29(47)42(18-27(43)44)17-21-5-2-1-3-6-21/h1-3,5-6,9,12-15,20,25,27H,4,7-8,10-11,16-19H2,(H,40,45)/t25-,27+/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 694.63 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 89290430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).