2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid

C21H12F4N2O2 — CID 503728

IUPAC2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3c(F)cccc3F)n(Cc3c(F)cccc3F)c2c1
InChIInChI=1S/C21H12F4N2O2/c22-13-3-1-4-14(23)12(13)10-27-18-9-11(21(28)29)7-8-17(18)26-20(27)19-15(24)5-2-6-16(19)25/h1-9H,10H2,(H,28,29)
InChIKeyPXVOCXPIPOWIDO-UHFFFAOYSA-N
MW400.33 g/mol
LogP5.01
Rot. Bonds4

About 2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid

2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 503728) has the molecular formula C21H12F4N2O2 and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid
PubChem CID503728
Molecular FormulaC21H12F4N2O2
Molecular Weight400.33 g/mol
Exact Mass400.08
IUPAC Name2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3c(F)cccc3F)n(Cc3c(F)cccc3F)c2c1
InChIInChI=1S/C21H12F4N2O2/c22-13-3-1-4-14(23)12(13)10-27-18-9-11(21(28)29)7-8-17(18)26-20(27)19-15(24)5-2-6-16(19)25/h1-9H,10H2,(H,28,29)
InChIKeyPXVOCXPIPOWIDO-UHFFFAOYSA-N
XLogP5.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Brd4770
CID 72193870
5-Benzimidazolecarboxylic acid
CID 459456
2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
CID 646135
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3-Fluorobenzoic Acid
CID 49837869
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
2-(9-Ethyl-6-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CID 90202558

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid (CID 503728) is 2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3c(F)cccc3F)n(Cc3c(F)cccc3F)c2c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is PXVOCXPIPOWIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2O2/c22-13-3-1-4-14(23)12(13)10-27-18-9-11(21(28)29)7-8-17(18)26-20(27)19-15(24)5-2-6-16(19)25/h1-9H,10H2,(H,28,29).
What are the key properties of 2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid?
2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 400.33 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 503728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).