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

C27H27F3N4O5 — CID 90353629

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

(1-methylimidazol-4-yl) N-[[3-(1,3-benzodioxol-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 90353629) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is (1-methylimidazol-4-yl) N-[[3-(1,3-benzodioxol-4-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-(1,3-benzodioxol-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 90353629
• Molecular Formula: C27H27F3N4O5
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.19
• IUPAC Name: (1-methylimidazol-4-yl) N-[[3-(1,3-benzodioxol-4-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(Cc4cccc5c4OCO5)CC32)c1
• InChI: InChI=1S/C27H27F3N4O5/c1-32-14-24(31-15-32)38-26(35)34(9-17-4-2-6-19(8-17)39-27(28,29)30)13-22-20-11-33(12-21(20)22)10-18-5-3-7-23-25(18)37-16-36-23/h2-8,14-15,20-22H,9-13,16H2,1H3
• InChIKey: FKUOAPCWKNXGFI-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 78.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl) N-[[3-(1,3-benzodioxol-4-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-(1,3-benzodioxol-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 90353629) is (1-methylimidazol-4-yl) N-[[3-(1,3-benzodioxol-4-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-(1,3-benzodioxol-4-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-(1,3-benzodioxol-4-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(Cc4cccc5c4OCO5)CC32)c1.

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

The InChIKey is FKUOAPCWKNXGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-32-14-24(31-15-32)38-26(35)34(9-17-4-2-6-19(8-17)39-27(28,29)30)13-22-20-11-33(12-21(20)22)10-18-5-3-7-23-25(18)37-16-36-23/h2-8,14-15,20-22H,9-13,16H2,1H3.

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

(1-methylimidazol-4-yl) N-[[3-(1,3-benzodioxol-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 544.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylimidazol-4-yl) N-[[3-(1,3-benzodioxol-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 90353629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).