2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid

C21H15ClFN3O3 — CID 66965829

IUPAC2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNC(=O)c1ccc(C2(c3ccccc3F)Nc3ccc(C(=O)O)cc3N2)c(Cl)c1
InChIInChI=1S/C21H15ClFN3O3/c22-15-9-11(19(24)27)5-7-13(15)21(14-3-1-2-4-16(14)23)25-17-8-6-12(20(28)29)10-18(17)26-21/h1-10,25-26H,(H2,24,27)(H,28,29)
InChIKeyBPASIJNWBYLMIZ-UHFFFAOYSA-N
MW411.82 g/mol
LogP4.01
Rot. Bonds4

About 2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid

2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 66965829) has the molecular formula C21H15ClFN3O3 and a molecular weight of 411.82 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID66965829
Molecular FormulaC21H15ClFN3O3
Molecular Weight411.82 g/mol
Exact Mass411.08
IUPAC Name2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNC(=O)c1ccc(C2(c3ccccc3F)Nc3ccc(C(=O)O)cc3N2)c(Cl)c1
InChIInChI=1S/C21H15ClFN3O3/c22-15-9-11(19(24)27)5-7-13(15)21(14-3-1-2-4-16(14)23)25-17-8-6-12(20(28)29)10-18(17)26-21/h1-10,25-26H,(H2,24,27)(H,28,29)
InChIKeyBPASIJNWBYLMIZ-UHFFFAOYSA-N
XLogP4.01
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid (CID 66965829) is 2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid is NC(=O)c1ccc(C2(c3ccccc3F)Nc3ccc(C(=O)O)cc3N2)c(Cl)c1.
What is the InChIKey of 2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is BPASIJNWBYLMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O3/c22-15-9-11(19(24)27)5-7-13(15)21(14-3-1-2-4-16(14)23)25-17-8-6-12(20(28)29)10-18(17)26-21/h1-10,25-26H,(H2,24,27)(H,28,29).
What are the key properties of 2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 411.82 g/mol, XLogP of 4.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-2-chlorophenyl)-2-(2-fluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 66965829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).