6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid

C22H22ClF3N4O2 — CID 156890002

IUPAC6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c3nc(CN4CCN(CC(F)(F)F)CC4)[nH]c3c2)c(Cl)c1
InChIInChI=1S/C22H22ClF3N4O2/c1-13-2-3-15(17(23)8-13)14-9-16(21(31)32)20-18(10-14)27-19(28-20)11-29-4-6-30(7-5-29)12-22(24,25)26/h2-3,8-10H,4-7,11-12H2,1H3,(H,27,28)(H,31,32)
InChIKeyZQSWJTVJVNWDTG-UHFFFAOYSA-N
MW466.89 g/mol
LogP4.57
Rot. Bonds5

About 6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid

6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 156890002) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID156890002
Molecular FormulaC22H22ClF3N4O2
Molecular Weight466.89 g/mol
Exact Mass466.14
IUPAC Name6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c3nc(CN4CCN(CC(F)(F)F)CC4)[nH]c3c2)c(Cl)c1
InChIInChI=1S/C22H22ClF3N4O2/c1-13-2-3-15(17(23)8-13)14-9-16(21(31)32)20-18(10-14)27-19(28-20)11-29-4-6-30(7-5-29)12-22(24,25)26/h2-3,8-10H,4-7,11-12H2,1H3,(H,27,28)(H,31,32)
InChIKeyZQSWJTVJVNWDTG-UHFFFAOYSA-N
XLogP4.57
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid (CID 156890002) is 6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)c3nc(CN4CCN(CC(F)(F)F)CC4)[nH]c3c2)c(Cl)c1.
What is the InChIKey of 6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is ZQSWJTVJVNWDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2/c1-13-2-3-15(17(23)8-13)14-9-16(21(31)32)20-18(10-14)27-19(28-20)11-29-4-6-30(7-5-29)12-22(24,25)26/h2-3,8-10H,4-7,11-12H2,1H3,(H,27,28)(H,31,32).
What are the key properties of 6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid?
6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 466.89 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 156890002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).