6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid

C21H20ClF3N4O2 — CID 156890010

IUPAC6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c3nc(CN4CCNC(C(F)(F)F)C4)[nH]c3c2)c(Cl)c1
InChIInChI=1S/C21H20ClF3N4O2/c1-11-2-3-13(15(22)6-11)12-7-14(20(30)31)19-16(8-12)27-18(28-19)10-29-5-4-26-17(9-29)21(23,24)25/h2-3,6-8,17,26H,4-5,9-10H2,1H3,(H,27,28)(H,30,31)
InChIKeyHTIVOHCLUMIGJA-UHFFFAOYSA-N
MW452.86 g/mol
LogP4.23
Rot. Bonds4

About 6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid

6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 156890010) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID156890010
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Name6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c3nc(CN4CCNC(C(F)(F)F)C4)[nH]c3c2)c(Cl)c1
InChIInChI=1S/C21H20ClF3N4O2/c1-11-2-3-13(15(22)6-11)12-7-14(20(30)31)19-16(8-12)27-18(28-19)10-29-5-4-26-17(9-29)21(23,24)25/h2-3,6-8,17,26H,4-5,9-10H2,1H3,(H,27,28)(H,30,31)
InChIKeyHTIVOHCLUMIGJA-UHFFFAOYSA-N
XLogP4.23
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid (CID 156890010) is 6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)c3nc(CN4CCNC(C(F)(F)F)C4)[nH]c3c2)c(Cl)c1.
What is the InChIKey of 6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is HTIVOHCLUMIGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-11-2-3-13(15(22)6-11)12-7-14(20(30)31)19-16(8-12)27-18(28-19)10-29-5-4-26-17(9-29)21(23,24)25/h2-3,6-8,17,26H,4-5,9-10H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid?
6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 452.86 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-methylphenyl)-2-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 156890010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).