4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid

C20H15F6N3O4S — CID 10368942

About 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid

4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid (PubChem CID 10368942) has the molecular formula C20H15F6N3O4S and a molecular weight of 507.41 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 10368942
• Molecular Formula: C20H15F6N3O4S
• Molecular Weight: 507.41 g/mol
• Exact Mass: 507.07
• IUPAC Name: 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1N(c2ccc(SC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccncc1
• InChI: InChI=1S/C18H14F3N3O2S.C2HF3O2/c19-18(20,21)27-14-3-1-13(2-4-14)24-15(25)17(7-8-17)23(16(24)26)11-12-5-9-22-10-6-12;3-2(4,5)1(6)7/h1-6,9-10H,7-8,11H2;(H,6,7)
• InChIKey: GCDICXBNNIWKFY-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.41
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid (CID 10368942) is 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N(c2ccc(SC(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccncc1.

What is the InChIKey of 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?

The InChIKey is GCDICXBNNIWKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S.C2HF3O2/c19-18(20,21)27-14-3-1-13(2-4-14)24-15(25)17(7-8-17)23(16(24)26)11-12-5-9-22-10-6-12;3-2(4,5)1(6)7/h1-6,9-10H,7-8,11H2;(H,6,7).

What are the key properties of 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?

4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid has a molecular weight of 507.41 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10368942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).