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

C31H21F7N6O — CID 87458904

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

N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-[5-methyl-4-(2,3,5-trifluoro-4-methylphenyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine (PubChem CID 87458904) has the molecular formula C31H21F7N6O and a molecular weight of 626.54 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-[5-methyl-4-(2,3,5-trifluoro-4-methylphenyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-[5-methyl-4-(2,3,5-trifluoro-4-methylphenyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
• PubChem CID: 87458904
• Molecular Formula: C31H21F7N6O
• Molecular Weight: 626.54 g/mol
• Exact Mass: 626.17
• IUPAC Name: N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-[5-methyl-4-(2,3,5-trifluoro-4-methylphenyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
• SMILES: Cc1[nH]c(-c2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)nc1-c1cc(F)c(C)c(F)c1F
• InChI: InChI=1S/C31H21F7N6O/c1-14-21(33)13-19(27(35)26(14)34)28-15(2)40-29(43-28)24-12-18(8-9-39-24)45-17-5-7-25-23(11-17)42-30(44(25)3)41-22-10-16(31(36,37)38)4-6-20(22)32/h4-13H,1-3H3,(H,40,43)(H,41,42)
• InChIKey: SJOPNDLPBGUXOY-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.54
LogP ≤ 5	8.75
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 N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-[5-methyl-4-(2,3,5-trifluoro-4-methylphenyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?

The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-[5-methyl-4-(2,3,5-trifluoro-4-methylphenyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine (CID 87458904) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-[5-methyl-4-(2,3,5-trifluoro-4-methylphenyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine.

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

The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-[5-methyl-4-(2,3,5-trifluoro-4-methylphenyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine is Cc1[nH]c(-c2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)nc1-c1cc(F)c(C)c(F)c1F.

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

The InChIKey is SJOPNDLPBGUXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F7N6O/c1-14-21(33)13-19(27(35)26(14)34)28-15(2)40-29(43-28)24-12-18(8-9-39-24)45-17-5-7-25-23(11-17)42-30(44(25)3)41-22-10-16(31(36,37)38)4-6-20(22)32/h4-13H,1-3H3,(H,40,43)(H,41,42).

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

N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-[5-methyl-4-(2,3,5-trifluoro-4-methylphenyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine has a molecular weight of 626.54 g/mol, XLogP of 8.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-[5-methyl-4-(2,3,5-trifluoro-4-methylphenyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine is sourced from PubChem (CID 87458904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).