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

C26H26F5N4O3- — CID 159145038

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

[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1-methylimidazole-4-carboxylic acid (PubChem CID 159145038) has the molecular formula C26H26F5N4O3- and a molecular weight of 537.51 g/mol. Its IUPAC name is [3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1-methylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: [3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1-methylimidazole-4-carboxylic acid
• PubChem CID: 159145038
• Molecular Formula: C26H26F5N4O3-
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.19
• IUPAC Name: [3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1-methylimidazole-4-carboxylic acid
• SMILES: Cn1cnc(C(=O)O)c1.Fc1cc(F)cc(CN2CC3C(C[N-]Cc4cccc(OC(F)(F)F)c4)C3C2)c1
• InChI: InChI=1S/C21H20F5N2O.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/h1-7,18-20H,8-12H2;2-3H,1H3,(H,8,9)/q-1
• InChIKey: KIONFSXLKJYBPY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 81.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1-methylimidazole-4-carboxylic acid (CID 159145038) is [3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1-methylimidazole-4-carboxylic acid.

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

The canonical SMILES for [3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1-methylimidazole-4-carboxylic acid is Cn1cnc(C(=O)O)c1.Fc1cc(F)cc(CN2CC3C(C[N-]Cc4cccc(OC(F)(F)F)c4)C3C2)c1.

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

The InChIKey is KIONFSXLKJYBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N2O.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/h1-7,18-20H,8-12H2;2-3H,1H3,(H,8,9)/q-1;.

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

[3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1-methylimidazole-4-carboxylic acid has a molecular weight of 537.51 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3,5-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 159145038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).