4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C25H20F3N3O4S — CID 151720188

About 4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 151720188) has the molecular formula C25H20F3N3O4S and a molecular weight of 515.51 g/mol. Its IUPAC name is 4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

• Compound Name: 4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• PubChem CID: 151720188
• Molecular Formula: C25H20F3N3O4S
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.11
• IUPAC Name: 4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• SMILES: CC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1ccncc1Cc1ccccc1
• InChI: InChI=1S/C25H20F3N3O4S/c1-16-14-24(16)22(32)30(19-7-9-20(10-8-19)36(34,35)25(26,27)28)23(33)31(24)21-11-12-29-15-18(21)13-17-5-3-2-4-6-17/h2-12,15-16H,13-14H2,1H3
• InChIKey: RIKJKFIYDZPRDK-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 87.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
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-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The IUPAC name of 4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 151720188) is 4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

What is the SMILES notation for 4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The canonical SMILES for 4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is CC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1ccncc1Cc1ccccc1.

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

The InChIKey is RIKJKFIYDZPRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S/c1-16-14-24(16)22(32)30(19-7-9-20(10-8-19)36(34,35)25(26,27)28)23(33)31(24)21-11-12-29-15-18(21)13-17-5-3-2-4-6-17/h2-12,15-16H,13-14H2,1H3.

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

4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 515.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 151720188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).