N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide

C28H21F6N7O2 — CID 88944066

About N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide

N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide (PubChem CID 88944066) has the molecular formula C28H21F6N7O2 and a molecular weight of 601.51 g/mol. Its IUPAC name is N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
• PubChem CID: 88944066
• Molecular Formula: C28H21F6N7O2
• Molecular Weight: 601.51 g/mol
• Exact Mass: 601.17
• IUPAC Name: N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3n2C)cc1C(F)(F)F
• InChI: InChI=1S/C28H21F6N7O2/c1-3-24(42)36-13-15-4-5-16(10-19(15)27(29,30)31)38-26-39-20-11-17(6-7-22(20)41(26)2)43-18-8-9-35-21(12-18)25-37-14-23(40-25)28(32,33)34/h3-12,14H,1,13H2,2H3,(H,36,42)(H,37,40)(H,38,39)
• InChIKey: YFQMNCRTXZSGGS-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.51
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?

The IUPAC name of N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide (CID 88944066) is N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide.

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

The canonical SMILES for N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3n2C)cc1C(F)(F)F.

What is the InChIKey of N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?

The InChIKey is YFQMNCRTXZSGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N7O2/c1-3-24(42)36-13-15-4-5-16(10-19(15)27(29,30)31)38-26-39-20-11-17(6-7-22(20)41(26)2)43-18-8-9-35-21(12-18)25-37-14-23(40-25)28(32,33)34/h3-12,14H,1,13H2,2H3,(H,36,42)(H,37,40)(H,38,39).

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

N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 601.51 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 88944066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).