4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

C23H27F3N6O2S — CID 126533978

IUPAC4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4OC(F)(F)F)C3C2)n1C
InChIInChI=1S/C23H27F3N6O2S/c1-15-20(33-14-27-15)21-28-29-22(30(21)2)35-11-5-9-31-12-16-8-10-32(18(16)13-31)17-6-3-4-7-19(17)34-23(24,25)26/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3
InChIKeyZFACTJHKUXTZMC-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.37
Rot. Bonds8

About 4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 126533978) has the molecular formula C23H27F3N6O2S and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
PubChem CID126533978
Molecular FormulaC23H27F3N6O2S
Molecular Weight508.57 g/mol
Exact Mass508.19
IUPAC Name4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4OC(F)(F)F)C3C2)n1C
InChIInChI=1S/C23H27F3N6O2S/c1-15-20(33-14-27-15)21-28-29-22(30(21)2)35-11-5-9-31-12-16-8-10-32(18(16)13-31)17-6-3-4-7-19(17)34-23(24,25)26/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3
InChIKeyZFACTJHKUXTZMC-UHFFFAOYSA-N
XLogP4.37
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 126533978) is 4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.
What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2CC3CCN(c4ccccc4OC(F)(F)F)C3C2)n1C.
What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The InChIKey is ZFACTJHKUXTZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O2S/c1-15-20(33-14-27-15)21-28-29-22(30(21)2)35-11-5-9-31-12-16-8-10-32(18(16)13-31)17-6-3-4-7-19(17)34-23(24,25)26/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3.
What are the key properties of 4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole has a molecular weight of 508.57 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-methyl-5-[3-[1-[2-(trifluoromethoxy)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 126533978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).