acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane

C45H42Cl2F8N8O8 — CID 158177916

About acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane

acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane (PubChem CID 158177916) has the molecular formula C45H42Cl2F8N8O8 and a molecular weight of 1045.77 g/mol. Its IUPAC name is acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane.

Molecular Properties

• Compound Name: acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane
• PubChem CID: 158177916
• Molecular Formula: C45H42Cl2F8N8O8
• Molecular Weight: 1045.77 g/mol
• Exact Mass: 1044.24
• IUPAC Name: acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane
• SMILES: C.CC(=O)N1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.CC(=O)OC(C)=O.O=C1CN(c2ncc(Cl)cc2F)C(=O)C2(CNC2)N1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C21H17ClF4N4O3.C19H15ClF4N4O2.C4H6O3.CH4/c1-12(31)28-10-20(11-28)19(33)29(18-16(23)6-15(22)7-27-18)9-17(32)30(20)8-13-2-4-14(5-3-13)21(24,25)26;20-13-5-14(21)16(26-6-13)27-8-15(29)28(18(17(27)30)9-25-10-18)7-11-1-3-12(4-2-11)19(22,23)24;1-3(5)7-4(2)6;/h2-7H,8-11H2,1H3;1-6,25H,7-10H2;1-2H3;1H4
• InChIKey: FYFMHIXYRMSEEZ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 182.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.77
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane?

The IUPAC name of acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane (CID 158177916) is acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane.

What is the SMILES notation for acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane?

The canonical SMILES for acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane is C.CC(=O)N1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.CC(=O)OC(C)=O.O=C1CN(c2ncc(Cl)cc2F)C(=O)C2(CNC2)N1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane?

The InChIKey is FYFMHIXYRMSEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O3.C19H15ClF4N4O2.C4H6O3.CH4/c1-12(31)28-10-20(11-28)19(33)29(18-16(23)6-15(22)7-27-18)9-17(32)30(20)8-13-2-4-14(5-3-13)21(24,25)26;20-13-5-14(21)16(26-6-13)27-8-15(29)28(18(17(27)30)9-25-10-18)7-11-1-3-12(4-2-11)19(22,23)24;1-3(5)7-4(2)6;/h2-7H,8-11H2,1H3;1-6,25H,7-10H2;1-2H3;1H4.

What are the key properties of acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane?

acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane has a molecular weight of 1045.77 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;2-acetyl-8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;8-(5-chloro-3-fluoro-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione;methane is sourced from PubChem (CID 158177916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).