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

C32H36F3N3O4 — CID 19353919

IUPAC6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccc(OCCCN4CCCCC4)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C32H36F3N3O4/c1-39-28-18-23(19-29(40-2)30(28)41-3)31-36-26-13-12-24(42-17-9-16-37-14-7-4-8-15-37)20-27(26)38(31)21-22-10-5-6-11-25(22)32(33,34)35/h5-6,10-13,18-20H,4,7-9,14-17,21H2,1-3H3
InChIKeyWYFVTXDSJNYXQR-UHFFFAOYSA-N
MW583.65 g/mol
LogP7.05
Rot. Bonds11

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

6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole (PubChem CID 19353919) has the molecular formula C32H36F3N3O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is 6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole.

Molecular Properties

Compound Name6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
PubChem CID19353919
Molecular FormulaC32H36F3N3O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC Name6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccc(OCCCN4CCCCC4)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C32H36F3N3O4/c1-39-28-18-23(19-29(40-2)30(28)41-3)31-36-26-13-12-24(42-17-9-16-37-14-7-4-8-15-37)20-27(26)38(31)21-22-10-5-6-11-25(22)32(33,34)35/h5-6,10-13,18-20H,4,7-9,14-17,21H2,1-3H3
InChIKeyWYFVTXDSJNYXQR-UHFFFAOYSA-N
XLogP7.05
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The IUPAC name of 6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole (CID 19353919) is 6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole.
What is the SMILES notation for 6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The canonical SMILES for 6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole is COc1cc(-c2nc3ccc(OCCCN4CCCCC4)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of 6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The InChIKey is WYFVTXDSJNYXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O4/c1-39-28-18-23(19-29(40-2)30(28)41-3)31-36-26-13-12-24(42-17-9-16-37-14-7-4-8-15-37)20-27(26)38(31)21-22-10-5-6-11-25(22)32(33,34)35/h5-6,10-13,18-20H,4,7-9,14-17,21H2,1-3H3.
What are the key properties of 6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole?
6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole has a molecular weight of 583.65 g/mol, XLogP of 7.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-piperidin-1-ylpropoxy)-1-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole is sourced from PubChem (CID 19353919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).