6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole

C30H32F3N3O4 — CID 19353983

IUPAC6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccc(OCCN4CCCC4)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C30H32F3N3O4/c1-37-26-16-21(17-27(38-2)28(26)39-3)29-34-24-11-10-22(40-15-14-35-12-6-7-13-35)18-25(24)36(29)19-20-8-4-5-9-23(20)30(31,32)33/h4-5,8-11,16-18H,6-7,12-15,19H2,1-3H3
InChIKeyGJJHINUSAXXGGB-UHFFFAOYSA-N
MW555.60 g/mol
LogP6.27
Rot. Bonds10

About 6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole

6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole (PubChem CID 19353983) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole.

Molecular Properties

Compound Name6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
PubChem CID19353983
Molecular FormulaC30H32F3N3O4
Molecular Weight555.60 g/mol
Exact Mass555.23
IUPAC Name6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccc(OCCN4CCCC4)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C30H32F3N3O4/c1-37-26-16-21(17-27(38-2)28(26)39-3)29-34-24-11-10-22(40-15-14-35-12-6-7-13-35)18-25(24)36(29)19-20-8-4-5-9-23(20)30(31,32)33/h4-5,8-11,16-18H,6-7,12-15,19H2,1-3H3
InChIKeyGJJHINUSAXXGGB-UHFFFAOYSA-N
XLogP6.27
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The IUPAC name of 6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole (CID 19353983) is 6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole.
What is the SMILES notation for 6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The canonical SMILES for 6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole is COc1cc(-c2nc3ccc(OCCN4CCCC4)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of 6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The InChIKey is GJJHINUSAXXGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O4/c1-37-26-16-21(17-27(38-2)28(26)39-3)29-34-24-11-10-22(40-15-14-35-12-6-7-13-35)18-25(24)36(29)19-20-8-4-5-9-23(20)30(31,32)33/h4-5,8-11,16-18H,6-7,12-15,19H2,1-3H3.
What are the key properties of 6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole has a molecular weight of 555.60 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-pyrrolidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole is sourced from PubChem (CID 19353983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).