2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid

C37H28F6N8O9 — CID 158530770

IUPAC2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)COCCO)ccc21.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H17F3N4O5.C17H11F3N4O4/c1-27-15-5-2-11(16(29)10-30-7-6-28)8-14(15)24-18(27)26-19-25-13-4-3-12(9-17(13)31-19)32-20(21,22)23;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(7-13(10)27-16)28-17(18,19)20/h2-5,8-9,28H,6-7,10H2,1H3,(H,24,25,26);2-7H,1H3,(H,25,26)(H,21,22,23)
InChIKeyHNIKOGVAISCNIV-UHFFFAOYSA-N
MW842.67 g/mol
LogP7.60
Rot. Bonds12

About 2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid

2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 158530770) has the molecular formula C37H28F6N8O9 and a molecular weight of 842.67 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID158530770
Molecular FormulaC37H28F6N8O9
Molecular Weight842.67 g/mol
Exact Mass842.19
IUPAC Name2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)COCCO)ccc21.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H17F3N4O5.C17H11F3N4O4/c1-27-15-5-2-11(16(29)10-30-7-6-28)8-14(15)24-18(27)26-19-25-13-4-3-12(9-17(13)31-19)32-20(21,22)23;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(7-13(10)27-16)28-17(18,19)20/h2-5,8-9,28H,6-7,10H2,1H3,(H,24,25,26);2-7H,1H3,(H,25,26)(H,21,22,23)
InChIKeyHNIKOGVAISCNIV-UHFFFAOYSA-N
XLogP7.60
TPSA214.05 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.67
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

US12187713, Example 298
CID 155038574
US12187713, Example 300
CID 155038577
US20240051952, Example 95
CID 155083566
US20240051952, Example 71
CID 155083571
US20240051952, Example 126
CID 155083592
US20240051952, Example 99
CID 155083613
US20240051952, Example 62
CID 155083614
US20240051952, Example 64
CID 155083624
US20240051952, Example 47
CID 155083651
US20240051952, Example 80
CID 155083652
US20240051952, Example 100
CID 155083669
US20240051952, Example 94
CID 155083678

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 158530770) is 2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)COCCO)ccc21.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is HNIKOGVAISCNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5.C17H11F3N4O4/c1-27-15-5-2-11(16(29)10-30-7-6-28)8-14(15)24-18(27)26-19-25-13-4-3-12(9-17(13)31-19)32-20(21,22)23;1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(7-13(10)27-16)28-17(18,19)20/h2-5,8-9,28H,6-7,10H2,1H3,(H,24,25,26);2-7H,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 842.67 g/mol, XLogP of 7.60, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158530770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).