2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole

C29H32F2N4O — CID 11799260

IUPAC2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole
SMILESFc1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H32F2N4O/c30-24-11-7-22(8-12-24)29(23-9-13-25(31)14-10-23)36-21-20-35-18-16-34(17-19-35)15-3-6-28-32-26-4-1-2-5-27(26)33-28/h1-2,4-5,7-14,29H,3,6,15-21H2,(H,32,33)
InChIKeyRGFIOTJNFCFPOX-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.20
Rot. Bonds10

About 2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole

2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole (PubChem CID 11799260) has the molecular formula C29H32F2N4O and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole
PubChem CID11799260
Molecular FormulaC29H32F2N4O
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole
SMILESFc1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H32F2N4O/c30-24-11-7-22(8-12-24)29(23-9-13-25(31)14-10-23)36-21-20-35-18-16-34(17-19-35)15-3-6-28-32-26-4-1-2-5-27(26)33-28/h1-2,4-5,7-14,29H,3,6,15-21H2,(H,32,33)
InChIKeyRGFIOTJNFCFPOX-UHFFFAOYSA-N
XLogP5.20
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole?
The IUPAC name of 2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole (CID 11799260) is 2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole is Fc1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole?
The InChIKey is RGFIOTJNFCFPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O/c30-24-11-7-22(8-12-24)29(23-9-13-25(31)14-10-23)36-21-20-35-18-16-34(17-19-35)15-3-6-28-32-26-4-1-2-5-27(26)33-28/h1-2,4-5,7-14,29H,3,6,15-21H2,(H,32,33).
What are the key properties of 2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole?
2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole has a molecular weight of 490.60 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propyl]-1H-benzimidazole is sourced from PubChem (CID 11799260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).