4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

C48H56F6N10O2S2 — CID 159423096

About 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 159423096) has the molecular formula C48H56F6N10O2S2 and a molecular weight of 983.17 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
• PubChem CID: 159423096
• Molecular Formula: C48H56F6N10O2S2
• Molecular Weight: 983.17 g/mol
• Exact Mass: 982.39
• IUPAC Name: 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
• SMILES: Cc1ncoc1-c1nnc(SCCCN2CCC[C@@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C.Cc1ncoc1-c1nnc(SCCCN2CCC[C@]3(C[C@H]3c3ccc(C(F)(F)F)cc3)C2)n1C
• InChI: InChI=1S/2C24H28F3N5OS/c2*1-16-20(33-15-28-16)21-29-30-22(31(21)2)34-12-4-11-32-10-3-9-23(14-32)13-19(23)17-5-7-18(8-6-17)24(25,26)27/h2*5-8,15,19H,3-4,9-14H2,1-2H3/t2*19-,23-/m10/s1
• InChIKey: LPZWNDSUGBICBS-FBRONSQGSA-N
• XLogP: 11.10
• TPSA: 119.96 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.17
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 159423096) is 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-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-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2CCC[C@@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)n1C.Cc1ncoc1-c1nnc(SCCCN2CCC[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-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

The InChIKey is LPZWNDSUGBICBS-FBRONSQGSA-N. The full InChI is InChI=1S/2C24H28F3N5OS/c2*1-16-20(33-15-28-16)21-29-30-22(31(21)2)34-12-4-11-32-10-3-9-23(14-32)13-19(23)17-5-7-18(8-6-17)24(25,26)27/h2*5-8,15,19H,3-4,9-14H2,1-2H3/t2*19-,23-/m10/s1.

What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?

4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole has a molecular weight of 983.17 g/mol, XLogP of 11.10, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.5]octan-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[2.5]octan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 159423096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).