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-ethyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide

C34H33ClF3N9O4S — CID 75204309

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-ethyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide
SMILESCCc1nnc(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/C34H33ClF3N9O4S/c1-2-26-44-45-32(52-26)42-27(48)29(50)47-16-20-14-46(15-21(20)17-47)28(49)19-3-9-24(10-4-19)39-30-40-25(41-31(43-30)51-18-34(36,37)38)13-33(11-12-33)22-5-7-23(35)8-6-22/h3-10,20-21H,2,11-18H2,1H3,(H,42,45,48)(H,39,40,41,43)
InChIKeyFSVDRTIYGGCLLG-UHFFFAOYSA-N
MW756.21 g/mol
LogP5.07
Rot. Bonds10

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-ethyl-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-ethyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide (PubChem CID 75204309) has the molecular formula C34H33ClF3N9O4S and a molecular weight of 756.21 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-ethyl-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-ethyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide
PubChem CID75204309
Molecular FormulaC34H33ClF3N9O4S
Molecular Weight756.21 g/mol
Exact Mass755.20
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-ethyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide
SMILESCCc1nnc(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/C34H33ClF3N9O4S/c1-2-26-44-45-32(52-26)42-27(48)29(50)47-16-20-14-46(15-21(20)17-47)28(49)19-3-9-24(10-4-19)39-30-40-25(41-31(43-30)51-18-34(36,37)38)13-33(11-12-33)22-5-7-23(35)8-6-22/h3-10,20-21H,2,11-18H2,1H3,(H,42,45,48)(H,39,40,41,43)
InChIKeyFSVDRTIYGGCLLG-UHFFFAOYSA-N
XLogP5.07
TPSA155.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.21
LogP ≤ 55.07
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-ethyl-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-ethyl-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-ethyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide (CID 75204309) 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-ethyl-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-ethyl-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-ethyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide is CCc1nnc(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-ethyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide?
The InChIKey is FSVDRTIYGGCLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF3N9O4S/c1-2-26-44-45-32(52-26)42-27(48)29(50)47-16-20-14-46(15-21(20)17-47)28(49)19-3-9-24(10-4-19)39-30-40-25(41-31(43-30)51-18-34(36,37)38)13-33(11-12-33)22-5-7-23(35)8-6-22/h3-10,20-21H,2,11-18H2,1H3,(H,42,45,48)(H,39,40,41,43).
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-ethyl-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-ethyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide has a molecular weight of 756.21 g/mol, XLogP of 5.07, 10 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-ethyl-1,3,4-thiadiazol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 75204309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).