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

C43H27F5N6O6 — CID 159950593

IUPAC1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1.O=C(O)c1ccc2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C15H9F3N2O2.C14H8F2N2O2.C14H10N2O2/c16-15(17,18)10-2-4-11(5-3-10)20-8-19-12-7-9(14(21)22)1-6-13(12)20;15-10-3-2-9(6-11(10)16)18-7-17-12-5-8(14(19)20)1-4-13(12)18;17-14(18)10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h1-8H,(H,21,22);1-7H,(H,19,20);1-9H,(H,17,18)
InChIKeyOCBFMFATCNVPPA-UHFFFAOYSA-N
MW818.72 g/mol
LogP9.47
Rot. Bonds6

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

1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 159950593) has the molecular formula C43H27F5N6O6 and a molecular weight of 818.72 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid
PubChem CID159950593
Molecular FormulaC43H27F5N6O6
Molecular Weight818.72 g/mol
Exact Mass818.19
IUPAC Name1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1.O=C(O)c1ccc2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C15H9F3N2O2.C14H8F2N2O2.C14H10N2O2/c16-15(17,18)10-2-4-11(5-3-10)20-8-19-12-7-9(14(21)22)1-6-13(12)20;15-10-3-2-9(6-11(10)16)18-7-17-12-5-8(14(19)20)1-4-13(12)18;17-14(18)10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h1-8H,(H,21,22);1-7H,(H,19,20);1-9H,(H,17,18)
InChIKeyOCBFMFATCNVPPA-UHFFFAOYSA-N
XLogP9.47
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.72
LogP ≤ 59.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
1-Methyl-1H-benzimidazole-5-carboxylic acid
CID 4913063
1-Phenyl-1H-benzoimidazole-5-carboxylic acid
CID 5328468
1-Cyclopentyl-1,3-benzodiazole-5-carboxylic acid
CID 4162626
1-[2-(Dimethylamino)ethyl]-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76281184
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
2-(9-Ethyl-9H-carbazol-3-yl)-6-fluoro-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202545
2-(9-Ethyl-9H-carbazol-3-yl)-4-fluoro-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202587
1-Cyclohexyl-2-phenylbenzimidazole-5-carboxylic acid
CID 491099
1-Cyclohexyl-2-pyridin-2-yl-1H-benzoimidazole-5-carboxylic acid
CID 491114

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid (CID 159950593) is 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1.O=C(O)c1ccc2c(c1)ncn2-c1ccccc1.
What is the InChIKey of 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is OCBFMFATCNVPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2.C14H8F2N2O2.C14H10N2O2/c16-15(17,18)10-2-4-11(5-3-10)20-8-19-12-7-9(14(21)22)1-6-13(12)20;15-10-3-2-9(6-11(10)16)18-7-17-12-5-8(14(19)20)1-4-13(12)18;17-14(18)10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h1-8H,(H,21,22);1-7H,(H,19,20);1-9H,(H,17,18).
What are the key properties of 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 818.72 g/mol, XLogP of 9.47, 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)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159950593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).