1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C28H28F4N6O3 — CID 118638823

About 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118638823) has the molecular formula C28H28F4N6O3 and a molecular weight of 572.56 g/mol. Its IUPAC name is 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118638823
• Molecular Formula: C28H28F4N6O3
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.22
• IUPAC Name: 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: CCc1cccc(OCc2ccn(CCC(F)Cn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)c(=O)c2)c1
• InChI: InChI=1S/C28H28F4N6O3/c1-2-19-4-3-5-24(12-19)41-18-20-7-10-37(26(39)13-20)11-8-22(29)16-38-17-25(35-36-38)27(40)34-15-23-14-21(6-9-33-23)28(30,31)32/h3-7,9-10,12-14,17,22H,2,8,11,15-16,18H2,1H3,(H,34,40)
• InChIKey: UCPDKZZCQLVKOU-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118638823) is 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is CCc1cccc(OCc2ccn(CCC(F)Cn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)c(=O)c2)c1.

What is the InChIKey of 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is UCPDKZZCQLVKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O3/c1-2-19-4-3-5-24(12-19)41-18-20-7-10-37(26(39)13-20)11-8-22(29)16-38-17-25(35-36-38)27(40)34-15-23-14-21(6-9-33-23)28(30,31)32/h3-7,9-10,12-14,17,22H,2,8,11,15-16,18H2,1H3,(H,34,40).

What are the key properties of 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 572.56 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(3-ethylphenoxy)methyl]-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118638823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).