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

C23H26F3N5OS — CID 121304710

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

3-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole (PubChem CID 121304710) has the molecular formula C23H26F3N5OS and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole
• PubChem CID: 121304710
• Molecular Formula: C23H26F3N5OS
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.18
• IUPAC Name: 3-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole
• SMILES: Cc1cc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)on1
• InChI: InChI=1S/C23H26F3N5OS/c1-15-12-19(32-29-15)20-27-28-21(30(20)2)33-11-3-9-31-10-8-22(14-31)13-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,12,18H,3,8-11,13-14H2,1-2H3/t18-,22+/m1/s1
• InChIKey: TXEGIIUTZDNUKA-GCJKJVERSA-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 3-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole?

The IUPAC name of 3-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole (CID 121304710) is 3-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-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-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole?

The canonical SMILES for 3-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole is Cc1cc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)on1.

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

The InChIKey is TXEGIIUTZDNUKA-GCJKJVERSA-N. The full InChI is InChI=1S/C23H26F3N5OS/c1-15-12-19(32-29-15)20-27-28-21(30(20)2)33-11-3-9-31-10-8-22(14-31)13-18(22)16-4-6-17(7-5-16)23(24,25)26/h4-7,12,18H,3,8-11,13-14H2,1-2H3/t18-,22+/m1/s1.

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

3-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-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 3-methyl-5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 121304710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).