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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide

C33H31ClF3N9O4S — CID 75204196

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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide
SMILESCc1nnc(NC(=O)C(=O)N2CC3CN(C(=O)c4ccc(Nc5nc(CC6(c7ccc(Cl)cc7)CC6)nc(OCC(F)(F)F)n5)cc4)CC3C2)s1
InChIInChI=1S/C33H31ClF3N9O4S/c1-18-43-44-31(51-18)41-26(47)28(49)46-15-20-13-45(14-21(20)16-46)27(48)19-2-8-24(9-3-19)38-29-39-25(40-30(42-29)50-17-33(35,36)37)12-32(10-11-32)22-4-6-23(34)7-5-22/h2-9,20-21H,10-17H2,1H3,(H,41,44,47)(H,38,39,40,42)
InChIKeyUOYJJIJNUXRHQD-UHFFFAOYSA-N
MW742.18 g/mol
LogP4.81
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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide

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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide (PubChem CID 75204196) has the molecular formula C33H31ClF3N9O4S and a molecular weight of 742.18 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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide.

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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide
PubChem CID75204196
Molecular FormulaC33H31ClF3N9O4S
Molecular Weight742.18 g/mol
Exact Mass741.19
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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide
SMILESCc1nnc(NC(=O)C(=O)N2CC3CN(C(=O)c4ccc(Nc5nc(CC6(c7ccc(Cl)cc7)CC6)nc(OCC(F)(F)F)n5)cc4)CC3C2)s1
InChIInChI=1S/C33H31ClF3N9O4S/c1-18-43-44-31(51-18)41-26(47)28(49)46-15-20-13-45(14-21(20)16-46)27(48)19-2-8-24(9-3-19)38-29-39-25(40-30(42-29)50-17-33(35,36)37)12-32(10-11-32)22-4-6-23(34)7-5-22/h2-9,20-21H,10-17H2,1H3,(H,41,44,47)(H,38,39,40,42)
InChIKeyUOYJJIJNUXRHQD-UHFFFAOYSA-N
XLogP4.81
TPSA155.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.18
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide 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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide?
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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide (CID 75204196) 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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide.
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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide?
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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide is Cc1nnc(NC(=O)C(=O)N2CC3CN(C(=O)c4ccc(Nc5nc(CC6(c7ccc(Cl)cc7)CC6)nc(OCC(F)(F)F)n5)cc4)CC3C2)s1.
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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide?
The InChIKey is UOYJJIJNUXRHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N9O4S/c1-18-43-44-31(51-18)41-26(47)28(49)46-15-20-13-45(14-21(20)16-46)27(48)19-2-8-24(9-3-19)38-29-39-25(40-30(42-29)50-17-33(35,36)37)12-32(10-11-32)22-4-6-23(34)7-5-22/h2-9,20-21H,10-17H2,1H3,(H,41,44,47)(H,38,39,40,42).
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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide?
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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide has a molecular weight of 742.18 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 75204196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).