1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide

C21H23F5N6O2 — CID 118638847

About 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118638847) has the molecular formula C21H23F5N6O2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118638847
• Molecular Formula: C21H23F5N6O2
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.18
• IUPAC Name: 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: C=CN(CCC(F)Cn1cc(C(=O)NCc2cncc(C(F)(F)F)c2)nn1)C(=O)C(F)=C(C)C
• InChI: InChI=1S/C21H23F5N6O2/c1-4-31(20(34)18(23)13(2)3)6-5-16(22)11-32-12-17(29-30-32)19(33)28-9-14-7-15(10-27-8-14)21(24,25)26/h4,7-8,10,12,16H,1,5-6,9,11H2,2-3H3,(H,28,33)
• InChIKey: UWPQPKBVZSXFBJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide (CID 118638847) is 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide is C=CN(CCC(F)Cn1cc(C(=O)NCc2cncc(C(F)(F)F)c2)nn1)C(=O)C(F)=C(C)C.

What is the InChIKey of 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is UWPQPKBVZSXFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N6O2/c1-4-31(20(34)18(23)13(2)3)6-5-16(22)11-32-12-17(29-30-32)19(33)28-9-14-7-15(10-27-8-14)21(24,25)26/h4,7-8,10,12,16H,1,5-6,9,11H2,2-3H3,(H,28,33).

What are the key properties of 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[ethenyl-(2-fluoro-3-methylbut-2-enoyl)amino]-2-fluorobutyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118638847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).