2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole

C27H28F3N5O3 — CID 118889291

IUPAC2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole
SMILESCOc1cc(OCCN2CCN(Cc3ccccc3)CC2)cnc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C27H28F3N5O3/c1-36-24-16-21(37-14-13-34-9-11-35(12-10-34)18-19-5-3-2-4-6-19)17-31-25(24)26-32-22-8-7-20(15-23(22)33-26)38-27(28,29)30/h2-8,15-17H,9-14,18H2,1H3,(H,32,33)
InChIKeyGLFZDCBMOOCQAP-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.73
Rot. Bonds9

About 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole

2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole (PubChem CID 118889291) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole
PubChem CID118889291
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Name2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole
SMILESCOc1cc(OCCN2CCN(Cc3ccccc3)CC2)cnc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C27H28F3N5O3/c1-36-24-16-21(37-14-13-34-9-11-35(12-10-34)18-19-5-3-2-4-6-19)17-31-25(24)26-32-22-8-7-20(15-23(22)33-26)38-27(28,29)30/h2-8,15-17H,9-14,18H2,1H3,(H,32,33)
InChIKeyGLFZDCBMOOCQAP-UHFFFAOYSA-N
XLogP4.73
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
The IUPAC name of 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole (CID 118889291) is 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole is COc1cc(OCCN2CCN(Cc3ccccc3)CC2)cnc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
The InChIKey is GLFZDCBMOOCQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-36-24-16-21(37-14-13-34-9-11-35(12-10-34)18-19-5-3-2-4-6-19)17-31-25(24)26-32-22-8-7-20(15-23(22)33-26)38-27(28,29)30/h2-8,15-17H,9-14,18H2,1H3,(H,32,33).
What are the key properties of 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole has a molecular weight of 527.55 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]-3-methoxy-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole is sourced from PubChem (CID 118889291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).