4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid

C21H17F6N3O4S — CID 10098206

About 4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid

4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid (PubChem CID 10098206) has the molecular formula C21H17F6N3O4S and a molecular weight of 521.44 g/mol. Its IUPAC name is 4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 10098206
• Molecular Formula: C21H17F6N3O4S
• Molecular Weight: 521.44 g/mol
• Exact Mass: 521.08
• IUPAC Name: 4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnccc1CN1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)C12CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O2S.C2HF3O2/c1-12-10-23-9-6-13(12)11-24-17(27)25(16(26)18(24)7-8-18)14-2-4-15(5-3-14)28-19(20,21)22;3-2(4,5)1(6)7/h2-6,9-10H,7-8,11H2,1H3;(H,6,7)
• InChIKey: VICZTDQOMCXFAZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	5.14
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-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid (CID 10098206) is 4-[(3-methyl-4-pyridinyl)methyl]-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-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid is Cc1cnccc1CN1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)C12CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?

The InChIKey is VICZTDQOMCXFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S.C2HF3O2/c1-12-10-23-9-6-13(12)11-24-17(27)25(16(26)18(24)7-8-18)14-2-4-15(5-3-14)28-19(20,21)22;3-2(4,5)1(6)7/h2-6,9-10H,7-8,11H2,1H3;(H,6,7).

What are the key properties of 4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid?

4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid has a molecular weight of 521.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-methyl-4-pyridinyl)methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10098206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).