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

C38H37F4N3O3 — CID 10153469

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (PubChem CID 10153469) has the molecular formula C38H37F4N3O3 and a molecular weight of 659.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-methylphenyl)-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-(3-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
• PubChem CID: 10153469
• Molecular Formula: C38H37F4N3O3
• Molecular Weight: 659.72 g/mol
• Exact Mass: 659.28
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(-c2cccc(C)c2)c1CN(Cc1cccc(OC(F)(F)C(F)F)c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C38H37F4N3O3/c1-3-4-18-45-32(35(30-14-8-10-26(2)19-30)43-36(45)29-12-6-5-7-13-29)24-44(23-28-16-17-33-34(21-28)47-25-46-33)22-27-11-9-15-31(20-27)48-38(41,42)37(39)40/h5-17,19-21,37H,3-4,18,22-25H2,1-2H3
• InChIKey: YGVFQUYTBMQADW-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.72
LogP ≤ 5	9.49
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-5-(3-methylphenyl)-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-(3-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine (CID 10153469) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2cccc(C)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-5-(3-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine?

The InChIKey is YGVFQUYTBMQADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F4N3O3/c1-3-4-18-45-32(35(30-14-8-10-26(2)19-30)43-36(45)29-12-6-5-7-13-29)24-44(23-28-16-17-33-34(21-28)47-25-46-33)22-27-11-9-15-31(20-27)48-38(41,42)37(39)40/h5-17,19-21,37H,3-4,18,22-25H2,1-2H3.

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine has a molecular weight of 659.72 g/mol, XLogP of 9.49, 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-5-(3-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine is sourced from PubChem (CID 10153469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).