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

C23H27F3N6OS — CID 126534863

IUPAC3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole
SMILESCc1cc(-c2nnc(SCCCN3CC4CCN(c5ccc(C(F)(F)F)cc5)C4C3)n2C)on1
InChIInChI=1S/C23H27F3N6OS/c1-15-12-20(33-29-15)21-27-28-22(30(21)2)34-11-3-9-31-13-16-8-10-32(19(16)14-31)18-6-4-17(5-7-18)23(24,25)26/h4-7,12,16,19H,3,8-11,13-14H2,1-2H3
InChIKeyMRFCADRSWRCQFQ-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.49
Rot. Bonds7

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

3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole (PubChem CID 126534863) has the molecular formula C23H27F3N6OS and a molecular weight of 492.57 g/mol. Its IUPAC name is 3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole
PubChem CID126534863
Molecular FormulaC23H27F3N6OS
Molecular Weight492.57 g/mol
Exact Mass492.19
IUPAC Name3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole
SMILESCc1cc(-c2nnc(SCCCN3CC4CCN(c5ccc(C(F)(F)F)cc5)C4C3)n2C)on1
InChIInChI=1S/C23H27F3N6OS/c1-15-12-20(33-29-15)21-27-28-22(30(21)2)34-11-3-9-31-13-16-8-10-32(19(16)14-31)18-6-4-17(5-7-18)23(24,25)26/h4-7,12,16,19H,3,8-11,13-14H2,1-2H3
InChIKeyMRFCADRSWRCQFQ-UHFFFAOYSA-N
XLogP4.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole (CID 126534863) is 3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole is Cc1cc(-c2nnc(SCCCN3CC4CCN(c5ccc(C(F)(F)F)cc5)C4C3)n2C)on1.
What is the InChIKey of 3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
The InChIKey is MRFCADRSWRCQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6OS/c1-15-12-20(33-29-15)21-27-28-22(30(21)2)34-11-3-9-31-13-16-8-10-32(19(16)14-31)18-6-4-17(5-7-18)23(24,25)26/h4-7,12,16,19H,3,8-11,13-14H2,1-2H3.
What are the key properties of 3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole?
3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole has a molecular weight of 492.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 126534863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).