1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole

C27H35F3N4O2 — CID 59699249

IUPAC1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole
SMILESCCCCn1c(-c2cccc(OCCCC(F)(F)F)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C27H35F3N4O2/c1-2-3-13-34-25-20-23(36-18-16-33-14-11-31-12-15-33)8-9-24(25)32-26(34)21-6-4-7-22(19-21)35-17-5-10-27(28,29)30/h4,6-9,19-20,31H,2-3,5,10-18H2,1H3
InChIKeyVMDOWIIJACBZMX-UHFFFAOYSA-N
MW504.60 g/mol
LogP5.51
Rot. Bonds12

About 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole

1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole (PubChem CID 59699249) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole.

Molecular Properties

Compound Name1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole
PubChem CID59699249
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole
SMILESCCCCn1c(-c2cccc(OCCCC(F)(F)F)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C27H35F3N4O2/c1-2-3-13-34-25-20-23(36-18-16-33-14-11-31-12-15-33)8-9-24(25)32-26(34)21-6-4-7-22(19-21)35-17-5-10-27(28,29)30/h4,6-9,19-20,31H,2-3,5,10-18H2,1H3
InChIKeyVMDOWIIJACBZMX-UHFFFAOYSA-N
XLogP5.51
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole?
The IUPAC name of 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole (CID 59699249) is 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole.
What is the SMILES notation for 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole?
The canonical SMILES for 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole is CCCCn1c(-c2cccc(OCCCC(F)(F)F)c2)nc2ccc(OCCN3CCNCC3)cc21.
What is the InChIKey of 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole?
The InChIKey is VMDOWIIJACBZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-2-3-13-34-25-20-23(36-18-16-33-14-11-31-12-15-33)8-9-24(25)32-26(34)21-6-4-7-22(19-21)35-17-5-10-27(28,29)30/h4,6-9,19-20,31H,2-3,5,10-18H2,1H3.
What are the key properties of 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole?
1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole has a molecular weight of 504.60 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole is sourced from PubChem (CID 59699249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).