1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid

C15H17F3N4O2 — CID 134705630

IUPAC1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid
SMILESCn1c(N2CCN(CC(F)(F)F)CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H17F3N4O2/c1-20-12-3-2-10(13(23)24)8-11(12)19-14(20)22-6-4-21(5-7-22)9-15(16,17)18/h2-3,8H,4-7,9H2,1H3,(H,23,24)
InChIKeyPLBXFWPASMOONN-UHFFFAOYSA-N
MW342.32 g/mol
LogP1.96
Rot. Bonds3

About 1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid

1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid (PubChem CID 134705630) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid
PubChem CID134705630
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid
SMILESCn1c(N2CCN(CC(F)(F)F)CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H17F3N4O2/c1-20-12-3-2-10(13(23)24)8-11(12)19-14(20)22-6-4-21(5-7-22)9-15(16,17)18/h2-3,8H,4-7,9H2,1H3,(H,23,24)
InChIKeyPLBXFWPASMOONN-UHFFFAOYSA-N
XLogP1.96
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid (CID 134705630) is 1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid is Cn1c(N2CCN(CC(F)(F)F)CC2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid?
The InChIKey is PLBXFWPASMOONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-20-12-3-2-10(13(23)24)8-11(12)19-14(20)22-6-4-21(5-7-22)9-15(16,17)18/h2-3,8H,4-7,9H2,1H3,(H,23,24).
What are the key properties of 1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid?
1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid has a molecular weight of 342.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134705630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).