2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole

C30H32F3N3O — CID 70270609

IUPAC2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole
SMILESCc1ccc(-c2nc3c(Cc4ccccc4C(F)(F)F)cc(OCCN4CCCCC4)cc3[nH]2)cc1C
InChIInChI=1S/C30H32F3N3O/c1-20-10-11-23(16-21(20)2)29-34-27-19-25(37-15-14-36-12-6-3-7-13-36)18-24(28(27)35-29)17-22-8-4-5-9-26(22)30(31,32)33/h4-5,8-11,16,18-19H,3,6-7,12-15,17H2,1-2H3,(H,34,35)
InChIKeyAAXZKXOKIKEQRZ-UHFFFAOYSA-N
MW507.60 g/mol
LogP7.32
Rot. Bonds7

About 2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole

2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole (PubChem CID 70270609) has the molecular formula C30H32F3N3O and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole
PubChem CID70270609
Molecular FormulaC30H32F3N3O
Molecular Weight507.60 g/mol
Exact Mass507.25
IUPAC Name2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole
SMILESCc1ccc(-c2nc3c(Cc4ccccc4C(F)(F)F)cc(OCCN4CCCCC4)cc3[nH]2)cc1C
InChIInChI=1S/C30H32F3N3O/c1-20-10-11-23(16-21(20)2)29-34-27-19-25(37-15-14-36-12-6-3-7-13-36)18-24(28(27)35-29)17-22-8-4-5-9-26(22)30(31,32)33/h4-5,8-11,16,18-19H,3,6-7,12-15,17H2,1-2H3,(H,34,35)
InChIKeyAAXZKXOKIKEQRZ-UHFFFAOYSA-N
XLogP7.32
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(azepan-1-yl)ethoxy]-4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 67718195
4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 67700038
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
6-(2-piperidin-1-ylethoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-[3,4,5-tris(fluoromethyl)phenyl]benzimidazole
CID 151301928
1-[2-[3-chloro-5-methyl-4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 58946161
3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 67701938
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60697098
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 145034791
2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552184
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 42631614

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole?
The IUPAC name of 2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole (CID 70270609) is 2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole is Cc1ccc(-c2nc3c(Cc4ccccc4C(F)(F)F)cc(OCCN4CCCCC4)cc3[nH]2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole?
The InChIKey is AAXZKXOKIKEQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O/c1-20-10-11-23(16-21(20)2)29-34-27-19-25(37-15-14-36-12-6-3-7-13-36)18-24(28(27)35-29)17-22-8-4-5-9-26(22)30(31,32)33/h4-5,8-11,16,18-19H,3,6-7,12-15,17H2,1-2H3,(H,34,35).
What are the key properties of 2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole?
2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole has a molecular weight of 507.60 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-6-(2-piperidin-1-ylethoxy)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole is sourced from PubChem (CID 70270609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).