2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid

C21H14ClF2N3O3 — CID 66965660

IUPAC2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNC(=O)c1ccc(C2(c3c(F)cccc3F)Nc3ccc(C(=O)O)cc3N2)c(Cl)c1
InChIInChI=1S/C21H14ClF2N3O3/c22-13-8-10(19(25)28)4-6-12(13)21(18-14(23)2-1-3-15(18)24)26-16-7-5-11(20(29)30)9-17(16)27-21/h1-9,26-27H,(H2,25,28)(H,29,30)
InChIKeyCRXBGAHVDVWXAG-UHFFFAOYSA-N
MW429.81 g/mol
LogP4.15
Rot. Bonds4

About 2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid

2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 66965660) has the molecular formula C21H14ClF2N3O3 and a molecular weight of 429.81 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID66965660
Molecular FormulaC21H14ClF2N3O3
Molecular Weight429.81 g/mol
Exact Mass429.07
IUPAC Name2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNC(=O)c1ccc(C2(c3c(F)cccc3F)Nc3ccc(C(=O)O)cc3N2)c(Cl)c1
InChIInChI=1S/C21H14ClF2N3O3/c22-13-8-10(19(25)28)4-6-12(13)21(18-14(23)2-1-3-15(18)24)26-16-7-5-11(20(29)30)9-17(16)27-21/h1-9,26-27H,(H2,25,28)(H,29,30)
InChIKeyCRXBGAHVDVWXAG-UHFFFAOYSA-N
XLogP4.15
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.81
LogP ≤ 54.15
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-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid (CID 66965660) is 2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid is NC(=O)c1ccc(C2(c3c(F)cccc3F)Nc3ccc(C(=O)O)cc3N2)c(Cl)c1.
What is the InChIKey of 2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is CRXBGAHVDVWXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O3/c22-13-8-10(19(25)28)4-6-12(13)21(18-14(23)2-1-3-15(18)24)26-16-7-5-11(20(29)30)9-17(16)27-21/h1-9,26-27H,(H2,25,28)(H,29,30).
What are the key properties of 2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
2-(4-carbamoyl-2-chlorophenyl)-2-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 429.81 g/mol, XLogP of 4.15, 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-(2,6-difluorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 66965660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).