N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide

C21H19F4N3O2 — CID 130473224

About N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide

N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide (PubChem CID 130473224) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide.

Molecular Properties

• Compound Name: N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide
• PubChem CID: 130473224
• Molecular Formula: C21H19F4N3O2
• Molecular Weight: 421.39 g/mol
• Exact Mass: 421.14
• IUPAC Name: N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide
• SMILES: CC(C)=CC(=O)N(C(=O)C=C(C)C)c1ccc(-c2cncc(F)c2)nc1C(F)(F)F
• InChI: InChI=1S/C21H19F4N3O2/c1-12(2)7-18(29)28(19(30)8-13(3)4)17-6-5-16(27-20(17)21(23,24)25)14-9-15(22)11-26-10-14/h5-11H,1-4H3
• InChIKey: CVXQXQNNPPNXKN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 63.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.39
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide?

The IUPAC name of N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide (CID 130473224) is N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide.

What is the SMILES notation for N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide?

The canonical SMILES for N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide is CC(C)=CC(=O)N(C(=O)C=C(C)C)c1ccc(-c2cncc(F)c2)nc1C(F)(F)F.

What is the InChIKey of N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide?

The InChIKey is CVXQXQNNPPNXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c1-12(2)7-18(29)28(19(30)8-13(3)4)17-6-5-16(27-20(17)21(23,24)25)14-9-15(22)11-26-10-14/h5-11H,1-4H3.

What are the key properties of N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide?

N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide has a molecular weight of 421.39 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide is sourced from PubChem (CID 130473224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).