1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C26H26F4N6O3 — CID 162574573

About 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 162574573) has the molecular formula C26H26F4N6O3 and a molecular weight of 546.53 g/mol. Its IUPAC name is 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 162574573
• Molecular Formula: C26H26F4N6O3
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.20
• IUPAC Name: 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: C=C1C=C(CCC(=O)CC#N)C=CN1CCC(F)Cn1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nn1
• InChI: InChI=1S/C26H26F4N6O3/c1-18-13-19(5-6-22(37)7-10-31)8-11-35(18)12-9-21(27)16-36-17-24(33-34-36)25(38)32-15-20-3-2-4-23(14-20)39-26(28,29)30/h2-4,8,11,13-14,17,21H,1,5-7,9,12,15-16H2,(H,32,38)
• InChIKey: XXXSTQYKXUIMGN-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 162574573) is 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is C=C1C=C(CCC(=O)CC#N)C=CN1CCC(F)Cn1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nn1.

What is the InChIKey of 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is XXXSTQYKXUIMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O3/c1-18-13-19(5-6-22(37)7-10-31)8-11-35(18)12-9-21(27)16-36-17-24(33-34-36)25(38)32-15-20-3-2-4-23(14-20)39-26(28,29)30/h2-4,8,11,13-14,17,21H,1,5-7,9,12,15-16H2,(H,32,38).

What are the key properties of 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 546.53 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162574573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).