2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole

C26H26F3N5O2 — CID 118889289

IUPAC2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole
SMILESFC(F)(F)Oc1ccc2nc(-c3ccc(OCCN4CCN(Cc5ccccc5)CC4)cn3)[nH]c2c1
InChIInChI=1S/C26H26F3N5O2/c27-26(28,29)36-20-6-8-22-24(16-20)32-25(31-22)23-9-7-21(17-30-23)35-15-14-33-10-12-34(13-11-33)18-19-4-2-1-3-5-19/h1-9,16-17H,10-15,18H2,(H,31,32)
InChIKeyHUTFNFMGRNFVCG-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.72
Rot. Bonds8

About 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole

2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole (PubChem CID 118889289) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole
PubChem CID118889289
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole
SMILESFC(F)(F)Oc1ccc2nc(-c3ccc(OCCN4CCN(Cc5ccccc5)CC4)cn3)[nH]c2c1
InChIInChI=1S/C26H26F3N5O2/c27-26(28,29)36-20-6-8-22-24(16-20)32-25(31-22)23-9-7-21(17-30-23)35-15-14-33-10-12-34(13-11-33)18-19-4-2-1-3-5-19/h1-9,16-17H,10-15,18H2,(H,31,32)
InChIKeyHUTFNFMGRNFVCG-UHFFFAOYSA-N
XLogP4.72
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
The IUPAC name of 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole (CID 118889289) is 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole is FC(F)(F)Oc1ccc2nc(-c3ccc(OCCN4CCN(Cc5ccccc5)CC4)cn3)[nH]c2c1.
What is the InChIKey of 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
The InChIKey is HUTFNFMGRNFVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c27-26(28,29)36-20-6-8-22-24(16-20)32-25(31-22)23-9-7-21(17-30-23)35-15-14-33-10-12-34(13-11-33)18-19-4-2-1-3-5-19/h1-9,16-17H,10-15,18H2,(H,31,32).
What are the key properties of 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole has a molecular weight of 497.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole is sourced from PubChem (CID 118889289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).