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

C24H17F6N3O6S — CID 10031304

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

4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid (PubChem CID 10031304) has the molecular formula C24H17F6N3O6S and a molecular weight of 589.47 g/mol. Its IUPAC name is 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 10031304
• Molecular Formula: C24H17F6N3O6S
• Molecular Weight: 589.47 g/mol
• Exact Mass: 589.07
• IUPAC Name: 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)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(S(=O)(=O)C(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2ccccc12
• InChI: InChI=1S/C22H16F3N3O4S.C2HF3O2/c23-22(24,25)33(31,32)16-7-5-15(6-8-16)28-19(29)21(10-11-21)27(20(28)30)13-14-9-12-26-18-4-2-1-3-17(14)18;3-2(4,5)1(6)7/h1-9,12H,10-11,13H2;(H,6,7)
• InChIKey: DWHOKOTYPVOFGK-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 124.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.47
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid (CID 10031304) is 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)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(S(=O)(=O)C(F)(F)F)cc2)C(=O)C2(CC2)N1Cc1ccnc2ccccc12.

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

The InChIKey is DWHOKOTYPVOFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4S.C2HF3O2/c23-22(24,25)33(31,32)16-7-5-15(6-8-16)28-19(29)21(10-11-21)27(20(28)30)13-14-9-12-26-18-4-2-1-3-17(14)18;3-2(4,5)1(6)7/h1-9,12H,10-11,13H2;(H,6,7).

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

4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid has a molecular weight of 589.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(quinolin-4-ylmethyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10031304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).