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

C24H21F3N2O3 — CID 67700038

IUPAC4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2nc3c(Cc4ccccc4C(F)(F)F)cccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C24H21F3N2O3/c1-30-19-12-16(13-20(31-2)22(19)32-3)23-28-18-10-6-8-15(21(18)29-23)11-14-7-4-5-9-17(14)24(25,26)27/h4-10,12-13H,11H2,1-3H3,(H,28,29)
InChIKeyIDPAQOLTXBNQMR-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.87
Rot. Bonds6

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

4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (PubChem CID 67700038) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
PubChem CID67700038
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
SMILESCOc1cc(-c2nc3c(Cc4ccccc4C(F)(F)F)cccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C24H21F3N2O3/c1-30-19-12-16(13-20(31-2)22(19)32-3)23-28-18-10-6-8-15(21(18)29-23)11-14-7-4-5-9-17(14)24(25,26)27/h4-10,12-13H,11H2,1-3H3,(H,28,29)
InChIKeyIDPAQOLTXBNQMR-UHFFFAOYSA-N
XLogP5.87
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The IUPAC name of 4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole (CID 67700038) is 4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is COc1cc(-c2nc3c(Cc4ccccc4C(F)(F)F)cccc3[nH]2)cc(OC)c1OC.
What is the InChIKey of 4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
The InChIKey is IDPAQOLTXBNQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c1-30-19-12-16(13-20(31-2)22(19)32-3)23-28-18-10-6-8-15(21(18)29-23)11-14-7-4-5-9-17(14)24(25,26)27/h4-10,12-13H,11H2,1-3H3,(H,28,29).
What are the key properties of 4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole?
4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole has a molecular weight of 442.44 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 67700038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).