1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid

C17H12F3N5O3 — CID 155083757

IUPAC1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H12F3N5O3/c1-25-13-5-2-8(14(26)27)6-12(13)23-16(25)24-15-21-10-4-3-9(7-11(10)22-15)28-17(18,19)20/h2-7H,1H3,(H,26,27)(H2,21,22,23,24)
InChIKeyGRHKAGNLTORZMJ-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.79
Rot. Bonds4

About 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid

1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 155083757) has the molecular formula C17H12F3N5O3 and a molecular weight of 391.31 g/mol. Its IUPAC name is 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID155083757
Molecular FormulaC17H12F3N5O3
Molecular Weight391.31 g/mol
Exact Mass391.09
IUPAC Name1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H12F3N5O3/c1-25-13-5-2-8(14(26)27)6-12(13)23-16(25)24-15-21-10-4-3-9(7-11(10)22-15)28-17(18,19)20/h2-7H,1H3,(H,26,27)(H2,21,22,23,24)
InChIKeyGRHKAGNLTORZMJ-UHFFFAOYSA-N
XLogP3.79
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 155083757) is 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is GRHKAGNLTORZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O3/c1-25-13-5-2-8(14(26)27)6-12(13)23-16(25)24-15-21-10-4-3-9(7-11(10)22-15)28-17(18,19)20/h2-7H,1H3,(H,26,27)(H2,21,22,23,24).
What are the key properties of 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 391.31 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).