2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline

C24H16F6N6O — CID 87725786

About 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline

2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline (PubChem CID 87725786) has the molecular formula C24H16F6N6O and a molecular weight of 518.42 g/mol. Its IUPAC name is 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline
• PubChem CID: 87725786
• Molecular Formula: C24H16F6N6O
• Molecular Weight: 518.42 g/mol
• Exact Mass: 518.13
• IUPAC Name: 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline
• SMILES: Cn1c(-c2c(N)cccc2C(F)(F)F)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
• InChI: InChI=1S/C24H16F6N6O/c1-36-18-6-5-12(9-16(18)34-22(36)20-14(23(25,26)27)3-2-4-15(20)31)37-13-7-8-32-17(10-13)21-33-11-19(35-21)24(28,29)30/h2-11H,31H2,1H3,(H,33,35)
• InChIKey: YPISJDVHVWCRMK-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline?

The IUPAC name of 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline (CID 87725786) is 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline.

What is the SMILES notation for 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline?

The canonical SMILES for 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline is Cn1c(-c2c(N)cccc2C(F)(F)F)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21.

What is the InChIKey of 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline?

The InChIKey is YPISJDVHVWCRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N6O/c1-36-18-6-5-12(9-16(18)34-22(36)20-14(23(25,26)27)3-2-4-15(20)31)37-13-7-8-32-17(10-13)21-33-11-19(35-21)24(28,29)30/h2-11H,31H2,1H3,(H,33,35).

What are the key properties of 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline?

2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline has a molecular weight of 518.42 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 87725786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).