1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine

C33H32F7N3O4 — CID 87784664

About 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine (PubChem CID 87784664) has the molecular formula C33H32F7N3O4 and a molecular weight of 667.62 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine
• PubChem CID: 87784664
• Molecular Formula: C33H32F7N3O4
• Molecular Weight: 667.62 g/mol
• Exact Mass: 667.23
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine
• SMILES: CCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cnc1-c1ccc(F)cc1
• InChI: InChI=1S/C33H32F7N3O4/c1-2-3-12-43-26(15-41-31(43)23-5-7-25(34)8-6-23)18-42(16-22-4-10-29-30(13-22)47-21-46-29)17-24-14-27(44-19-32(35,36)37)9-11-28(24)45-20-33(38,39)40/h4-11,13-15H,2-3,12,16-21H2,1H3
• InChIKey: LNEWHNXZTZJTIU-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 57.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.62
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine (CID 87784664) is 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine is CCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cnc1-c1ccc(F)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine?

The InChIKey is LNEWHNXZTZJTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F7N3O4/c1-2-3-12-43-26(15-41-31(43)23-5-7-25(34)8-6-23)18-42(16-22-4-10-29-30(13-22)47-21-46-29)17-24-14-27(44-19-32(35,36)37)9-11-28(24)45-20-33(38,39)40/h4-11,13-15H,2-3,12,16-21H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine?

1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine has a molecular weight of 667.62 g/mol, XLogP of 8.30, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine is sourced from PubChem (CID 87784664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).