(1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

C30H29F3N4O3 — CID 90353724

About (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

(1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 90353724) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 90353724
• Molecular Formula: C30H29F3N4O3
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.22
• IUPAC Name: (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• SMILES: Cn1cnc(OC(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2C3CN(Cc4ccc5ccccc5c4)CC32)c1
• InChI: InChI=1S/C30H29F3N4O3/c1-35-18-28(34-19-35)39-29(38)37(14-20-5-4-8-24(12-20)40-30(31,32)33)17-27-25-15-36(16-26(25)27)13-21-9-10-22-6-2-3-7-23(22)11-21/h2-12,18-19,25-27H,13-17H2,1H3
• InChIKey: ZHSSNYHCDSPNLS-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The IUPAC name of (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 90353724) is (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

What is the SMILES notation for (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The canonical SMILES for (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is Cn1cnc(OC(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2C3CN(Cc4ccc5ccccc5c4)CC32)c1.

What is the InChIKey of (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The InChIKey is ZHSSNYHCDSPNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-35-18-28(34-19-35)39-29(38)37(14-20-5-4-8-24(12-20)40-30(31,32)33)17-27-25-15-36(16-26(25)27)13-21-9-10-22-6-2-3-7-23(22)11-21/h2-12,18-19,25-27H,13-17H2,1H3.

What are the key properties of (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

(1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 550.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylimidazol-4-yl) N-[[3-(naphthalen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 90353724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).