4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

C23H26F3N5OS — CID 121304655

About 4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 121304655) has the molecular formula C23H26F3N5OS and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
• PubChem CID: 121304655
• Molecular Formula: C23H26F3N5OS
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.18
• IUPAC Name: 4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
• SMILES: Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C
• InChI: InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1
• InChIKey: MNAFRWGRFIBAQX-PGRDOPGGSA-N
• XLogP: 5.16
• TPSA: 59.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 121304655) is 4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-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-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C.

What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

The InChIKey is MNAFRWGRFIBAQX-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H26F3N5OS/c1-15-19(32-14-27-15)20-28-29-21(30(20)2)33-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,14,18H,3,8-13H2,1-2H3/t18-,22+/m0/s1.

What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole has a molecular weight of 477.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[4-methyl-5-[3-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 121304655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).