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

C32H33F4N3O3 — CID 142815102

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(1,1-difluoroethyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine (PubChem CID 142815102) has the molecular formula C32H33F4N3O3 and a molecular weight of 583.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(1,1-difluoroethyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(1,1-difluoroethyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
• PubChem CID: 142815102
• Molecular Formula: C32H33F4N3O3
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(1,1-difluoroethyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(C(C)(F)F)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H33F4N3O3/c1-3-4-16-39-26(29(32(2,35)36)37-30(39)24-8-6-5-7-9-24)20-38(18-22-10-13-25(14-11-22)42-31(33)34)19-23-12-15-27-28(17-23)41-21-40-27/h5-15,17,31H,3-4,16,18-21H2,1-2H3
• InChIKey: VIOSDKWIRKKWBD-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(1,1-difluoroethyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine (CID 142815102) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(1,1-difluoroethyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(1,1-difluoroethyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine is CCCCn1c(-c2ccccc2)nc(C(C)(F)F)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(c1)OCO2.

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

The InChIKey is VIOSDKWIRKKWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N3O3/c1-3-4-16-39-26(29(32(2,35)36)37-30(39)24-8-6-5-7-9-24)20-38(18-22-10-13-25(14-11-22)42-31(33)34)19-23-12-15-27-28(17-23)41-21-40-27/h5-15,17,31H,3-4,16,18-21H2,1-2H3.

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(1,1-difluoroethyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine has a molecular weight of 583.63 g/mol, XLogP of 7.99, 13 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-(1,1-difluoroethyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 142815102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).