2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide

C36H33ClF3N7O4 — CID 75204079

IUPAC2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide
SMILESO=C(Nc1ccccc1)C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(CC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1
InChIInChI=1S/C36H33ClF3N7O4/c37-26-10-8-25(9-11-26)35(14-15-35)16-29-43-33(45-34(44-29)51-21-36(38,39)40)42-28-12-6-22(7-13-28)31(49)46-17-23-19-47(20-24(23)18-46)32(50)30(48)41-27-4-2-1-3-5-27/h1-13,23-24H,14-21H2,(H,41,48)(H,42,43,44,45)
InChIKeyJLIYSYNKXJIAOY-UHFFFAOYSA-N
MW720.15 g/mol
LogP5.65
Rot. Bonds9

About 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide

2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide (PubChem CID 75204079) has the molecular formula C36H33ClF3N7O4 and a molecular weight of 720.15 g/mol. Its IUPAC name is 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide
PubChem CID75204079
Molecular FormulaC36H33ClF3N7O4
Molecular Weight720.15 g/mol
Exact Mass719.22
IUPAC Name2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide
SMILESO=C(Nc1ccccc1)C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(CC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1
InChIInChI=1S/C36H33ClF3N7O4/c37-26-10-8-25(9-11-26)35(14-15-35)16-29-43-33(45-34(44-29)51-21-36(38,39)40)42-28-12-6-22(7-13-28)31(49)46-17-23-19-47(20-24(23)18-46)32(50)30(48)41-27-4-2-1-3-5-27/h1-13,23-24H,14-21H2,(H,41,48)(H,42,43,44,45)
InChIKeyJLIYSYNKXJIAOY-UHFFFAOYSA-N
XLogP5.65
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.15
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide?
The IUPAC name of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide (CID 75204079) is 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide.
What is the SMILES notation for 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide?
The canonical SMILES for 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide is O=C(Nc1ccccc1)C(=O)N1CC2CN(C(=O)c3ccc(Nc4nc(CC5(c6ccc(Cl)cc6)CC5)nc(OCC(F)(F)F)n4)cc3)CC2C1.
What is the InChIKey of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide?
The InChIKey is JLIYSYNKXJIAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClF3N7O4/c37-26-10-8-25(9-11-26)35(14-15-35)16-29-43-33(45-34(44-29)51-21-36(38,39)40)42-28-12-6-22(7-13-28)31(49)46-17-23-19-47(20-24(23)18-46)32(50)30(48)41-27-4-2-1-3-5-27/h1-13,23-24H,14-21H2,(H,41,48)(H,42,43,44,45).
What are the key properties of 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide?
2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide has a molecular weight of 720.15 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxo-N-phenylacetamide is sourced from PubChem (CID 75204079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).