2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid

C22H14Cl2F3N3O3 — CID 66965638

IUPAC2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNC(=O)c1ccc(C2(c3c(Cl)cccc3Cl)Nc3ccc(C(=O)O)cc3N2)c(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl2F3N3O3/c23-14-2-1-3-15(24)18(14)21(29-16-7-5-11(20(32)33)9-17(16)30-21)12-6-4-10(19(28)31)8-13(12)22(25,26)27/h1-9,29-30H,(H2,28,31)(H,32,33)
InChIKeyPHNKFAHWSRTUQJ-UHFFFAOYSA-N
MW496.27 g/mol
LogP5.55
Rot. Bonds4

About 2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid

2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 66965638) has the molecular formula C22H14Cl2F3N3O3 and a molecular weight of 496.27 g/mol. Its IUPAC name is 2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID66965638
Molecular FormulaC22H14Cl2F3N3O3
Molecular Weight496.27 g/mol
Exact Mass495.04
IUPAC Name2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESNC(=O)c1ccc(C2(c3c(Cl)cccc3Cl)Nc3ccc(C(=O)O)cc3N2)c(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl2F3N3O3/c23-14-2-1-3-15(24)18(14)21(29-16-7-5-11(20(32)33)9-17(16)30-21)12-6-4-10(19(28)31)8-13(12)22(25,26)27/h1-9,29-30H,(H2,28,31)(H,32,33)
InChIKeyPHNKFAHWSRTUQJ-UHFFFAOYSA-N
XLogP5.55
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.27
LogP ≤ 55.55
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-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid (CID 66965638) is 2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid is NC(=O)c1ccc(C2(c3c(Cl)cccc3Cl)Nc3ccc(C(=O)O)cc3N2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is PHNKFAHWSRTUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O3/c23-14-2-1-3-15(24)18(14)21(29-16-7-5-11(20(32)33)9-17(16)30-21)12-6-4-10(19(28)31)8-13(12)22(25,26)27/h1-9,29-30H,(H2,28,31)(H,32,33).
What are the key properties of 2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid?
2-[4-carbamoyl-2-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 496.27 g/mol, XLogP of 5.55, 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-(trifluoromethyl)phenyl]-2-(2,6-dichlorophenyl)-1,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 66965638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).