6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

C20H17F4N5O4 — CID 155083571

IUPAC6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4o3)n(C)c2cc1F
InChIInChI=1S/C20H17F4N5O4/c1-29-15-9-12(21)11(17(30)25-5-6-31-2)8-14(15)26-18(29)28-19-27-13-4-3-10(7-16(13)32-19)33-20(22,23)24/h3-4,7-9H,5-6H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyCYXZPVUHWQZENX-UHFFFAOYSA-N
MW467.38 g/mol
LogP3.87
Rot. Bonds7

About 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083571) has the molecular formula C20H17F4N5O4 and a molecular weight of 467.38 g/mol. Its IUPAC name is 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083571
Molecular FormulaC20H17F4N5O4
Molecular Weight467.38 g/mol
Exact Mass467.12
IUPAC Name6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCOCCNC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4o3)n(C)c2cc1F
InChIInChI=1S/C20H17F4N5O4/c1-29-15-9-12(21)11(17(30)25-5-6-31-2)8-14(15)26-18(29)28-19-27-13-4-3-10(7-16(13)32-19)33-20(22,23)24/h3-4,7-9H,5-6H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyCYXZPVUHWQZENX-UHFFFAOYSA-N
XLogP3.87
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083571) is 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is COCCNC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4o3)n(C)c2cc1F.
What is the InChIKey of 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is CYXZPVUHWQZENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O4/c1-29-15-9-12(21)11(17(30)25-5-6-31-2)8-14(15)26-18(29)28-19-27-13-4-3-10(7-16(13)32-19)33-20(22,23)24/h3-4,7-9H,5-6H2,1-2H3,(H,25,30)(H,26,27,28).
What are the key properties of 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 467.38 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).