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

C18H14F3N5O3 — CID 155083643

IUPAC1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(C(=O)O)ccc3n2C)nc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C18H14F3N5O3/c1-25-13-5-3-9(15(27)28)7-11(13)22-16(25)24-17-23-12-8-10(29-18(19,20)21)4-6-14(12)26(17)2/h3-8H,1-2H3,(H,27,28)(H,22,23,24)
InChIKeyBUFJHZSRSZLKEU-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.80
Rot. Bonds4

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

1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 155083643) has the molecular formula C18H14F3N5O3 and a molecular weight of 405.34 g/mol. Its IUPAC name is 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID155083643
Molecular FormulaC18H14F3N5O3
Molecular Weight405.34 g/mol
Exact Mass405.10
IUPAC Name1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3cc(C(=O)O)ccc3n2C)nc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C18H14F3N5O3/c1-25-13-5-3-9(15(27)28)7-11(13)22-16(25)24-17-23-12-8-10(29-18(19,20)21)4-6-14(12)26(17)2/h3-8H,1-2H3,(H,27,28)(H,22,23,24)
InChIKeyBUFJHZSRSZLKEU-UHFFFAOYSA-N
XLogP3.80
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 118913893
1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397699
1,6-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 144901775
(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 58397518
3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 87359868
N-[(2R)-2-hydroxypropyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656782
5-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397711
2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate
CID 162200376
3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397493
1-methyl-5-(trifluoromethoxy)benzimidazol-2-amine
CID 69449777
N-(2-methoxy-2-methylpropyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 86656763

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 155083643) is 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid is Cn1c(Nc2nc3cc(C(=O)O)ccc3n2C)nc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is BUFJHZSRSZLKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3/c1-25-13-5-3-9(15(27)28)7-11(13)22-16(25)24-17-23-12-8-10(29-18(19,20)21)4-6-14(12)26(17)2/h3-8H,1-2H3,(H,27,28)(H,22,23,24).
What are the key properties of 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?
1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 405.34 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).