[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C24H27F4N5OS — CID 166084174

About [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084174) has the molecular formula C24H27F4N5OS and a molecular weight of 509.57 g/mol. Its IUPAC name is [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 166084174
• Molecular Formula: C24H27F4N5OS
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.19
• IUPAC Name: [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: CSc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C(F)(F)F)n5)C4)C2)C3)c(F)c1
• InChI: InChI=1S/C24H27F4N5OS/c1-35-18-3-2-16(19(25)5-18)4-15-6-22(7-15)10-31(11-22)21(34)32-12-23(13-32)8-17(9-23)33-14-29-20(30-33)24(26,27)28/h2-3,5,14-15,17H,4,6-13H2,1H3
• InChIKey: PDZQTXKUNRTRKK-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084174) is [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is CSc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C(F)(F)F)n5)C4)C2)C3)c(F)c1.

What is the InChIKey of [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is PDZQTXKUNRTRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N5OS/c1-35-18-3-2-16(19(25)5-18)4-15-6-22(7-15)10-31(11-22)21(34)32-12-23(13-32)8-17(9-23)33-14-29-20(30-33)24(26,27)28/h2-3,5,14-15,17H,4,6-13H2,1H3.

What are the key properties of [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 509.57 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).