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

C38H34F7N3O3 — CID 10218992

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (PubChem CID 10218992) has the molecular formula C38H34F7N3O3 and a molecular weight of 713.69 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-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-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
• PubChem CID: 10218992
• Molecular Formula: C38H34F7N3O3
• Molecular Weight: 713.69 g/mol
• Exact Mass: 713.25
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(-c2cccc(C(F)(F)F)c2)c1CN(Cc1cccc(OC(F)(F)C(F)F)c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C38H34F7N3O3/c1-2-3-17-48-31(34(46-35(48)27-10-5-4-6-11-27)28-12-8-13-29(20-28)37(41,42)43)23-47(22-26-15-16-32-33(19-26)50-24-49-32)21-25-9-7-14-30(18-25)51-38(44,45)36(39)40/h4-16,18-20,36H,2-3,17,21-24H2,1H3
• InChIKey: LLELHPJMKKXKDE-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.69
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-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-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (CID 10218992) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-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-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-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-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2cccc(C(F)(F)F)c2)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-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?

The InChIKey is LLELHPJMKKXKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F7N3O3/c1-2-3-17-48-31(34(46-35(48)27-10-5-4-6-11-27)28-12-8-13-29(20-28)37(41,42)43)23-47(22-26-15-16-32-33(19-26)50-24-49-32)21-25-9-7-14-30(18-25)51-38(44,45)36(39)40/h4-16,18-20,36H,2-3,17,21-24H2,1H3.

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine has a molecular weight of 713.69 g/mol, XLogP of 10.20, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is sourced from PubChem (CID 10218992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).