2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate

C36H48F5N3O4 — CID 156728410

About 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate

2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate (PubChem CID 156728410) has the molecular formula C36H48F5N3O4 and a molecular weight of 681.79 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate.

Molecular Properties

• Compound Name: 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate
• PubChem CID: 156728410
• Molecular Formula: C36H48F5N3O4
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.36
• IUPAC Name: 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate
• SMILES: C=C(C)/C=C(\C=C(/F)CCC(=O)OCC)c1c(C)cc(F)cc1C.CC(C)CC(C(N)=O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O
• InChI: InChI=1S/C20H24F2O2.C16H24F3N3O2/c1-6-24-19(23)8-7-17(21)12-16(9-13(2)3)20-14(4)10-18(22)11-15(20)5;1-10(2)7-13(15(20)24)22-9-11(5-6-21(3)4)12(8-14(22)23)16(17,18)19/h9-12H,2,6-8H2,1,3-5H3;8-10,13H,5-7H2,1-4H3,(H2,20,24)/b16-9+,17-12-
• InChIKey: RIRCWOCJWUQESW-TZMPJORVSA-N
• XLogP: 7.64
• TPSA: 94.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate?

The IUPAC name of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate (CID 156728410) is 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate.

What is the SMILES notation for 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate?

The canonical SMILES for 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate is C=C(C)/C=C(\C=C(/F)CCC(=O)OCC)c1c(C)cc(F)cc1C.CC(C)CC(C(N)=O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O.

What is the InChIKey of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate?

The InChIKey is RIRCWOCJWUQESW-TZMPJORVSA-N. The full InChI is InChI=1S/C20H24F2O2.C16H24F3N3O2/c1-6-24-19(23)8-7-17(21)12-16(9-13(2)3)20-14(4)10-18(22)11-15(20)5;1-10(2)7-13(15(20)24)22-9-11(5-6-21(3)4)12(8-14(22)23)16(17,18)19/h9-12H,2,6-8H2,1,3-5H3;8-10,13H,5-7H2,1-4H3,(H2,20,24)/b16-9+,17-12-;.

What are the key properties of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate?

2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate has a molecular weight of 681.79 g/mol, XLogP of 7.64, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanamide;ethyl (4Z,6E)-4-fluoro-6-(4-fluoro-2,6-dimethylphenyl)-8-methylnona-4,6,8-trienoate is sourced from PubChem (CID 156728410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).