methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate

C29H22F4N4O4 — CID 146492918

About methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate

methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate (PubChem CID 146492918) has the molecular formula C29H22F4N4O4 and a molecular weight of 566.51 g/mol. Its IUPAC name is methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate
• PubChem CID: 146492918
• Molecular Formula: C29H22F4N4O4
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.16
• IUPAC Name: methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1CC2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H22F4N4O4/c1-41-26(39)21-4-2-3-5-23(21)35-16-28(17-35)27(40)36(24-11-8-19(13-34)12-22(24)30)15-25(38)37(28)14-18-6-9-20(10-7-18)29(31,32)33/h2-12H,14-17H2,1H3
• InChIKey: KZOBRHPVAUHACI-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 93.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate?

The IUPAC name of methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate (CID 146492918) is methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate.

What is the SMILES notation for methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate?

The canonical SMILES for methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate is COC(=O)c1ccccc1N1CC2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate?

The InChIKey is KZOBRHPVAUHACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N4O4/c1-41-26(39)21-4-2-3-5-23(21)35-16-28(17-35)27(40)36(24-11-8-19(13-34)12-22(24)30)15-25(38)37(28)14-18-6-9-20(10-7-18)29(31,32)33/h2-12H,14-17H2,1H3.

What are the key properties of methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate?

methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate has a molecular weight of 566.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate is sourced from PubChem (CID 146492918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).