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

C28H33F3N4O3 — CID 171929212

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

1-methylimidazole-4-carboxylic acid;1-[3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine (PubChem CID 171929212) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 1-methylimidazole-4-carboxylic acid;1-[3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-methylimidazole-4-carboxylic acid;1-[3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
• PubChem CID: 171929212
• Molecular Formula: C28H33F3N4O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-methylimidazole-4-carboxylic acid;1-[3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
• SMILES: Cn1cnc(C(=O)O)c1.FC(F)(F)Oc1cccc(CNCC2C3CN(CCCc4ccccc4)CC23)c1
• InChI: InChI=1S/C23H27F3N2O.C5H6N2O2/c24-23(25,26)29-19-10-4-8-18(12-19)13-27-14-20-21-15-28(16-22(20)21)11-5-9-17-6-2-1-3-7-17;1-7-2-4(5(8)9)6-3-7/h1-4,6-8,10,12,20-22,27H,5,9,11,13-16H2;2-3H,1H3,(H,8,9)
• InChIKey: DRQHPKWKLXBIIY-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-methylimidazole-4-carboxylic acid;1-[3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine (CID 171929212) is 1-methylimidazole-4-carboxylic acid;1-[3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine.

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

The canonical SMILES for 1-methylimidazole-4-carboxylic acid;1-[3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine is Cn1cnc(C(=O)O)c1.FC(F)(F)Oc1cccc(CNCC2C3CN(CCCc4ccccc4)CC23)c1.

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

The InChIKey is DRQHPKWKLXBIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O.C5H6N2O2/c24-23(25,26)29-19-10-4-8-18(12-19)13-27-14-20-21-15-28(16-22(20)21)11-5-9-17-6-2-1-3-7-17;1-7-2-4(5(8)9)6-3-7/h1-4,6-8,10,12,20-22,27H,5,9,11,13-16H2;2-3H,1H3,(H,8,9).

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

1-methylimidazole-4-carboxylic acid;1-[3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine has a molecular weight of 530.59 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylimidazole-4-carboxylic acid;1-[3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine is sourced from PubChem (CID 171929212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).