2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C28H25F4N5O4 — CID 165411631

About 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411631) has the molecular formula C28H25F4N5O4 and a molecular weight of 571.53 g/mol. Its IUPAC name is 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 165411631
• Molecular Formula: C28H25F4N5O4
• Molecular Weight: 571.53 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(cc(COCCO)cc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C28H25F4N5O4/c1-3-41-25-11-17(19-5-4-18(29)12-20(19)26-35-33-15-36(26)2)10-24(34-25)37-13-22-21(27(37)39)8-16(14-40-7-6-38)9-23(22)28(30,31)32/h4-5,8-12,15,38H,3,6-7,13-14H2,1-2H3
• InChIKey: BDHZGPGKGXZCNA-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.53
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411631) is 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(N2Cc3c(cc(COCCO)cc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is BDHZGPGKGXZCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O4/c1-3-41-25-11-17(19-5-4-18(29)12-20(19)26-35-33-15-36(26)2)10-24(34-25)37-13-22-21(27(37)39)8-16(14-40-7-6-38)9-23(22)28(30,31)32/h4-5,8-12,15,38H,3,6-7,13-14H2,1-2H3.

What are the key properties of 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 571.53 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-(2-hydroxyethoxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).