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

C24H16F6N6O2 — CID 135463497

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

2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol (PubChem CID 135463497) has the molecular formula C24H16F6N6O2 and a molecular weight of 534.42 g/mol. Its IUPAC name is 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol
• PubChem CID: 135463497
• Molecular Formula: C24H16F6N6O2
• Molecular Weight: 534.42 g/mol
• Exact Mass: 534.12
• IUPAC Name: 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol
• SMILES: Cn1c(Nc2ccc(C(F)(F)F)cc2O)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
• InChI: InChI=1S/C24H16F6N6O2/c1-36-18-5-3-13(38-14-6-7-31-17(10-14)21-32-11-20(35-21)24(28,29)30)9-16(18)34-22(36)33-15-4-2-12(8-19(15)37)23(25,26)27/h2-11,37H,1H3,(H,32,35)(H,33,34)
• InChIKey: OCZXHQKDRFDCRJ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 100.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.42
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', '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]amino]-5-(trifluoromethyl)phenol?

The IUPAC name of 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol (CID 135463497) is 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol.

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

The canonical SMILES for 2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol is Cn1c(Nc2ccc(C(F)(F)F)cc2O)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]amino]-5-(trifluoromethyl)phenol?

The InChIKey is OCZXHQKDRFDCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N6O2/c1-36-18-5-3-13(38-14-6-7-31-17(10-14)21-32-11-20(35-21)24(28,29)30)9-16(18)34-22(36)33-15-4-2-12(8-19(15)37)23(25,26)27/h2-11,37H,1H3,(H,32,35)(H,33,34).

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

2-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)phenol has a molecular weight of 534.42 g/mol, XLogP of 6.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]amino]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 135463497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).