N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine

C38H37F4N3O4 — CID 10197116

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (PubChem CID 10197116) has the molecular formula C38H37F4N3O4 and a molecular weight of 675.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
• PubChem CID: 10197116
• Molecular Formula: C38H37F4N3O4
• Molecular Weight: 675.72 g/mol
• Exact Mass: 675.27
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CN(Cc1cccc(OC(F)(F)C(F)F)c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C38H37F4N3O4/c1-3-4-19-45-32(35(28-14-16-30(46-2)17-15-28)43-36(45)29-10-6-5-7-11-29)24-44(23-27-13-18-33-34(21-27)48-25-47-33)22-26-9-8-12-31(20-26)49-38(41,42)37(39)40/h5-18,20-21,37H,3-4,19,22-25H2,1-2H3
• InChIKey: HXCZNXIJXKLUQM-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 57.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.72
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (CID 10197116) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CN(Cc1cccc(OC(F)(F)C(F)F)c1)Cc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?

The InChIKey is HXCZNXIJXKLUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F4N3O4/c1-3-4-19-45-32(35(28-14-16-30(46-2)17-15-28)43-36(45)29-10-6-5-7-11-29)24-44(23-27-13-18-33-34(21-27)48-25-47-33)22-26-9-8-12-31(20-26)49-38(41,42)37(39)40/h5-18,20-21,37H,3-4,19,22-25H2,1-2H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine has a molecular weight of 675.72 g/mol, XLogP of 9.19, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is sourced from PubChem (CID 10197116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).