1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid

C46H33F5N6O6 — CID 161189536

IUPAC1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccc2n1-c1ccc(C(F)(F)F)cc1.Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)c(F)c1.Cc1nc2cc(C(=O)O)ccc2n1-c1ccccc1
InChIInChI=1S/C16H11F3N2O2.C15H10F2N2O2.C15H12N2O2/c1-9-20-13-8-10(15(22)23)2-7-14(13)21(9)12-5-3-11(4-6-12)16(17,18)19;1-8-18-13-6-9(15(20)21)2-5-14(13)19(8)10-3-4-11(16)12(17)7-10;1-10-16-13-9-11(15(18)19)7-8-14(13)17(10)12-5-3-2-4-6-12/h2-8H,1H3,(H,22,23);2-7H,1H3,(H,20,21);2-9H,1H3,(H,18,19)
InChIKeyUTNLSIOPPGDFJA-UHFFFAOYSA-N
MW860.80 g/mol
LogP10.39
Rot. Bonds6

About 1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid

1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 161189536) has the molecular formula C46H33F5N6O6 and a molecular weight of 860.80 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid
PubChem CID161189536
Molecular FormulaC46H33F5N6O6
Molecular Weight860.80 g/mol
Exact Mass860.24
IUPAC Name1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccc2n1-c1ccc(C(F)(F)F)cc1.Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)c(F)c1.Cc1nc2cc(C(=O)O)ccc2n1-c1ccccc1
InChIInChI=1S/C16H11F3N2O2.C15H10F2N2O2.C15H12N2O2/c1-9-20-13-8-10(15(22)23)2-7-14(13)21(9)12-5-3-11(4-6-12)16(17,18)19;1-8-18-13-6-9(15(20)21)2-5-14(13)19(8)10-3-4-11(16)12(17)7-10;1-10-16-13-9-11(15(18)19)7-8-14(13)17(10)12-5-3-2-4-6-12/h2-8H,1H3,(H,22,23);2-7H,1H3,(H,20,21);2-9H,1H3,(H,18,19)
InChIKeyUTNLSIOPPGDFJA-UHFFFAOYSA-N
XLogP10.39
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.80
LogP ≤ 510.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
1-(3,5-Dimethylphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 5048736
1-Cyclohexyl-2-methyl-1H-benzoimidazole-5-carboxylic acid
CID 744874
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708
1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 71584655
1-[2-(Dimethylamino)ethyl]-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76281184
1-(Cyclopropylmethyl)-2-(9-methyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76282476
2-(9-Ethyl-9H-carbazol-3-yl)-1-isopropyl-1H-benzimidazole-5-carboxylic acid
CID 76283950
2-(9-Ethyl-9H-carbazol-3-y1)-1-methyl-1 H-benzimidazole-5-carboxylic acid
CID 76283951
1-(cyclopropylmethyl)-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76284214
2-(9-Ethyl-9H-carbazol-3-yl)-1-(3-methoxypropyl)-1H-benzimidazole-5-carboxylic acid
CID 76284215
2-(9-Ethyl-9H-carbazol-3-yl)-6-fluoro-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202545

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid (CID 161189536) is 1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid is Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(C(F)(F)F)cc1.Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)c(F)c1.Cc1nc2cc(C(=O)O)ccc2n1-c1ccccc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is UTNLSIOPPGDFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2.C15H10F2N2O2.C15H12N2O2/c1-9-20-13-8-10(15(22)23)2-7-14(13)21(9)12-5-3-11(4-6-12)16(17,18)19;1-8-18-13-6-9(15(20)21)2-5-14(13)19(8)10-3-4-11(16)12(17)7-10;1-10-16-13-9-11(15(18)19)7-8-14(13)17(10)12-5-3-2-4-6-12/h2-8H,1H3,(H,22,23);2-7H,1H3,(H,20,21);2-9H,1H3,(H,18,19).
What are the key properties of 1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 860.80 g/mol, XLogP of 10.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;2-methyl-1-phenylbenzimidazole-5-carboxylic acid;2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 161189536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).