5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

C28H19F3N4O3 — CID 91559971

About 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 91559971) has the molecular formula C28H19F3N4O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

• Compound Name: 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
• PubChem CID: 91559971
• Molecular Formula: C28H19F3N4O3
• Molecular Weight: 516.48 g/mol
• Exact Mass: 516.14
• IUPAC Name: 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3n(c2=O)C2CC3N(C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1C(F)(F)F
• InChI: InChI=1S/C28H19F3N4O3/c1-32-22-12-11-19(13-21(22)28(29,30)31)35-26(37)24-23-14-20(34(24)27(35)38)15-33(23)25(36)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13,20,23,37H,14-15H2
• InChIKey: IWUCBTKBIARDBU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 71.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?

The IUPAC name of 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 91559971) is 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.

What is the SMILES notation for 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?

The canonical SMILES for 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is [C-]#[N+]c1ccc(-n2c(O)c3n(c2=O)C2CC3N(C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1C(F)(F)F.

What is the InChIKey of 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?

The InChIKey is IWUCBTKBIARDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O3/c1-32-22-12-11-19(13-21(22)28(29,30)31)35-26(37)24-23-14-20(34(24)27(35)38)15-33(23)25(36)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13,20,23,37H,14-15H2.

What are the key properties of 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?

5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 516.48 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 91559971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).