1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole

C30H33F3N4O2 — CID 59699307

IUPAC1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C30H33F3N4O2/c1-2-3-14-37-28-21-24(38-18-17-36-15-12-34-13-16-36)10-11-27(28)35-29(37)22-6-4-8-25(19-22)39-26-9-5-7-23(20-26)30(31,32)33/h4-11,19-21,34H,2-3,12-18H2,1H3
InChIKeyNQOATDKYYKAGQQ-UHFFFAOYSA-N
MW538.61 g/mol
LogP6.60
Rot. Bonds10

About 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole

1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole (PubChem CID 59699307) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole.

Molecular Properties

Compound Name1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole
PubChem CID59699307
Molecular FormulaC30H33F3N4O2
Molecular Weight538.61 g/mol
Exact Mass538.26
IUPAC Name1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C30H33F3N4O2/c1-2-3-14-37-28-21-24(38-18-17-36-15-12-34-13-16-36)10-11-27(28)35-29(37)22-6-4-8-25(19-22)39-26-9-5-7-23(20-26)30(31,32)33/h4-11,19-21,34H,2-3,12-18H2,1H3
InChIKeyNQOATDKYYKAGQQ-UHFFFAOYSA-N
XLogP6.60
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole?
The IUPAC name of 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole (CID 59699307) is 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole.
What is the SMILES notation for 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole?
The canonical SMILES for 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole is CCCCn1c(-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)nc2ccc(OCCN3CCNCC3)cc21.
What is the InChIKey of 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole?
The InChIKey is NQOATDKYYKAGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c1-2-3-14-37-28-21-24(38-18-17-36-15-12-34-13-16-36)10-11-27(28)35-29(37)22-6-4-8-25(19-22)39-26-9-5-7-23(20-26)30(31,32)33/h4-11,19-21,34H,2-3,12-18H2,1H3.
What are the key properties of 1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole?
1-butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole has a molecular weight of 538.61 g/mol, XLogP of 6.60, 10 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-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole is sourced from PubChem (CID 59699307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).