1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid

C22H19Cl2F3N4O3 — CID 67230049

IUPAC1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid
SMILESNC(=O)C1(n2c(Nc3c(Cl)cccc3Cl)nc3cc(C(=O)O)ccc32)CCCC(C(F)(F)F)C1
InChIInChI=1S/C22H19Cl2F3N4O3/c23-13-4-1-5-14(24)17(13)30-20-29-15-9-11(18(32)33)6-7-16(15)31(20)21(19(28)34)8-2-3-12(10-21)22(25,26)27/h1,4-7,9,12H,2-3,8,10H2,(H2,28,34)(H,29,30)(H,32,33)
InChIKeyLIJIOACZNUCDMD-UHFFFAOYSA-N
MW515.32 g/mol
LogP5.72
Rot. Bonds5

About 1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid

1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid (PubChem CID 67230049) has the molecular formula C22H19Cl2F3N4O3 and a molecular weight of 515.32 g/mol. Its IUPAC name is 1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid
PubChem CID67230049
Molecular FormulaC22H19Cl2F3N4O3
Molecular Weight515.32 g/mol
Exact Mass514.08
IUPAC Name1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid
SMILESNC(=O)C1(n2c(Nc3c(Cl)cccc3Cl)nc3cc(C(=O)O)ccc32)CCCC(C(F)(F)F)C1
InChIInChI=1S/C22H19Cl2F3N4O3/c23-13-4-1-5-14(24)17(13)30-20-29-15-9-11(18(32)33)6-7-16(15)31(20)21(19(28)34)8-2-3-12(10-21)22(25,26)27/h1,4-7,9,12H,2-3,8,10H2,(H2,28,34)(H,29,30)(H,32,33)
InChIKeyLIJIOACZNUCDMD-UHFFFAOYSA-N
XLogP5.72
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.32
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid (CID 67230049) is 1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid is NC(=O)C1(n2c(Nc3c(Cl)cccc3Cl)nc3cc(C(=O)O)ccc32)CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid?
The InChIKey is LIJIOACZNUCDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N4O3/c23-13-4-1-5-14(24)17(13)30-20-29-15-9-11(18(32)33)6-7-16(15)31(20)21(19(28)34)8-2-3-12(10-21)22(25,26)27/h1,4-7,9,12H,2-3,8,10H2,(H2,28,34)(H,29,30)(H,32,33).
What are the key properties of 1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid?
1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid has a molecular weight of 515.32 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-carbamoyl-3-(trifluoromethyl)cyclohexyl]-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 67230049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).