1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-(2,3,5-trifluoro-4-methylphenyl)benzimidazol-2-amine

C24H16F6N6O — CID 87536253

About 1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-(2,3,5-trifluoro-4-methylphenyl)benzimidazol-2-amine

1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-(2,3,5-trifluoro-4-methylphenyl)benzimidazol-2-amine (PubChem CID 87536253) has the molecular formula C24H16F6N6O and a molecular weight of 518.42 g/mol. Its IUPAC name is 1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-(2,3,5-trifluoro-4-methylphenyl)benzimidazol-2-amine.

Molecular Properties

• Compound Name: 1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-(2,3,5-trifluoro-4-methylphenyl)benzimidazol-2-amine
• PubChem CID: 87536253
• Molecular Formula: C24H16F6N6O
• Molecular Weight: 518.42 g/mol
• Exact Mass: 518.13
• IUPAC Name: 1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-(2,3,5-trifluoro-4-methylphenyl)benzimidazol-2-amine
• SMILES: Cc1c(F)cc(Nc2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3n2C)c(F)c1F
• InChI: InChI=1S/C24H16F6N6O/c1-11-14(25)9-16(21(27)20(11)26)34-23-33-15-7-12(3-4-18(15)36(23)2)37-13-5-6-31-17(8-13)22-32-10-19(35-22)24(28,29)30/h3-10H,1-2H3,(H,32,35)(H,33,34)
• InChIKey: VYBJPNXJIOUOCW-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-(2,3,5-trifluoro-4-methylphenyl)benzimidazol-2-amine (CID 87536253) is 1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-(2,3,5-trifluoro-4-methylphenyl)benzimidazol-2-amine.

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

The canonical SMILES for 1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-(2,3,5-trifluoro-4-methylphenyl)benzimidazol-2-amine is Cc1c(F)cc(Nc2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3n2C)c(F)c1F.

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

The InChIKey is VYBJPNXJIOUOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N6O/c1-11-14(25)9-16(21(27)20(11)26)34-23-33-15-7-12(3-4-18(15)36(23)2)37-13-5-6-31-17(8-13)22-32-10-19(35-22)24(28,29)30/h3-10H,1-2H3,(H,32,35)(H,33,34).

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

1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-(2,3,5-trifluoro-4-methylphenyl)benzimidazol-2-amine has a molecular weight of 518.42 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-(2,3,5-trifluoro-4-methylphenyl)benzimidazol-2-amine is sourced from PubChem (CID 87536253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).