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

C23H25F4N5OS — CID 121304618

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

5-[5-[3-[(2R,3R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (PubChem CID 121304618) has the molecular formula C23H25F4N5OS and a molecular weight of 495.55 g/mol. Its IUPAC name is 5-[5-[3-[(2R,3R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[5-[3-[(2R,3R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
• PubChem CID: 121304618
• Molecular Formula: C23H25F4N5OS
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.17
• IUPAC Name: 5-[5-[3-[(2R,3R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
• SMILES: Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(F)cc3C(F)(F)F)C2)n1C
• InChI: InChI=1S/C23H25F4N5OS/c1-14-19(33-13-28-14)20-29-30-21(31(20)2)34-9-3-7-32-8-6-22(12-32)11-18(22)16-5-4-15(24)10-17(16)23(25,26)27/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3/t18-,22-/m1/s1
• InChIKey: LRMWMKQIJLOEPF-XMSQKQJNSA-N
• XLogP: 5.30
• TPSA: 59.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.30
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 5-[5-[3-[(2R,3R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?

The IUPAC name of 5-[5-[3-[(2R,3R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole (CID 121304618) is 5-[5-[3-[(2R,3R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole.

What is the SMILES notation for 5-[5-[3-[(2R,3R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole?

The canonical SMILES for 5-[5-[3-[(2R,3R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(F)cc3C(F)(F)F)C2)n1C.

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

The InChIKey is LRMWMKQIJLOEPF-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H25F4N5OS/c1-14-19(33-13-28-14)20-29-30-21(31(20)2)34-9-3-7-32-8-6-22(12-32)11-18(22)16-5-4-15(24)10-17(16)23(25,26)27/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3/t18-,22-/m1/s1.

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

5-[5-[3-[(2R,3R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole has a molecular weight of 495.55 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[(2R,3R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 121304618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).