6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole

C32H36F3N3O4 — CID 67718195

IUPAC6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2nc3c(Cc4ccccc4C(F)(F)F)cc(OCCN4CCCCCC4)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C32H36F3N3O4/c1-39-27-18-23(19-28(40-2)30(27)41-3)31-36-26-20-24(42-15-14-38-12-8-4-5-9-13-38)17-22(29(26)37-31)16-21-10-6-7-11-25(21)32(33,34)35/h6-7,10-11,17-20H,4-5,8-9,12-16H2,1-3H3,(H,36,37)
InChIKeyOSBZZTNSRGQBBH-UHFFFAOYSA-N
MW583.65 g/mol
LogP7.12
Rot. Bonds10

About 6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole

6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (PubChem CID 67718195) has the molecular formula C32H36F3N3O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is 6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
PubChem CID67718195
Molecular FormulaC32H36F3N3O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC Name6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2nc3c(Cc4ccccc4C(F)(F)F)cc(OCCN4CCCCCC4)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C32H36F3N3O4/c1-39-27-18-23(19-28(40-2)30(27)41-3)31-36-26-20-24(42-15-14-38-12-8-4-5-9-13-38)17-22(29(26)37-31)16-21-10-6-7-11-25(21)32(33,34)35/h6-7,10-11,17-20H,4-5,8-9,12-16H2,1-3H3,(H,36,37)
InChIKeyOSBZZTNSRGQBBH-UHFFFAOYSA-N
XLogP7.12
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole
CID 70270609
4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 67700038
4-[(2-fluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 67700995
7-[(2-bromophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-ol
CID 67700012
4-[(4-chlorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 67701865
2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552184
2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552193
1-benzyl-6-(2-pyrrolidin-1-ylethoxy)-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 19353930
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
6-(2-piperidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-[3,4,5-tris(fluoromethyl)phenyl]benzimidazole
CID 151301928
1-[2-[4-(4-fluoro-3-methoxyphenyl)phenoxy]ethyl]pyrrolidine
CID 70094877

Frequently Asked Questions

What is the IUPAC name of 6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The IUPAC name of 6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (CID 67718195) is 6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is COc1cc(-c2nc3c(Cc4ccccc4C(F)(F)F)cc(OCCN4CCCCCC4)cc3[nH]2)cc(OC)c1OC.
What is the InChIKey of 6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The InChIKey is OSBZZTNSRGQBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O4/c1-39-27-18-23(19-28(40-2)30(27)41-3)31-36-26-20-24(42-15-14-38-12-8-4-5-9-13-38)17-22(29(26)37-31)16-21-10-6-7-11-25(21)32(33,34)35/h6-7,10-11,17-20H,4-5,8-9,12-16H2,1-3H3,(H,36,37).
What are the key properties of 6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole has a molecular weight of 583.65 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 67718195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).