1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid

C26H27F5N4O3 — CID 171929246

About 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid

1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid (PubChem CID 171929246) has the molecular formula C26H27F5N4O3 and a molecular weight of 538.52 g/mol. Its IUPAC name is 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
• PubChem CID: 171929246
• Molecular Formula: C26H27F5N4O3
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.20
• IUPAC Name: 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid
• SMILES: Cn1cnc(C(=O)O)c1.Fc1cc(F)cc(CN2CC3C(CNCc4cccc(OC(F)(F)F)c4)C3C2)c1
• InChI: InChI=1S/C21H21F5N2O.C5H6N2O2/c22-15-4-14(5-16(23)7-15)10-28-11-19-18(20(19)12-28)9-27-8-13-2-1-3-17(6-13)29-21(24,25)26;1-7-2-4(5(8)9)6-3-7/h1-7,18-20,27H,8-12H2;2-3H,1H3,(H,8,9)
• InChIKey: SQHPKSIRQMFBIN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?

The IUPAC name of 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid (CID 171929246) is 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid is Cn1cnc(C(=O)O)c1.Fc1cc(F)cc(CN2CC3C(CNCc4cccc(OC(F)(F)F)c4)C3C2)c1.

What is the InChIKey of 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?

The InChIKey is SQHPKSIRQMFBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N2O.C5H6N2O2/c22-15-4-14(5-16(23)7-15)10-28-11-19-18(20(19)12-28)9-27-8-13-2-1-3-17(6-13)29-21(24,25)26;1-7-2-4(5(8)9)6-3-7/h1-7,18-20,27H,8-12H2;2-3H,1H3,(H,8,9).

What are the key properties of 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid?

1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid has a molecular weight of 538.52 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 171929246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).