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

C29H30F3N5O4 — CID 90353393

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

(1-methylimidazol-4-yl) N-[[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 90353393) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is (1-methylimidazol-4-yl) N-[[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-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-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 90353393
• Molecular Formula: C29H30F3N5O4
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.22
• IUPAC Name: (1-methylimidazol-4-yl) N-[[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-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(CC(=O)N4Cc5ccccc5C4)CC32)c1
• InChI: InChI=1S/C29H30F3N5O4/c1-34-16-26(33-18-34)40-28(39)37(10-19-5-4-8-22(9-19)41-29(30,31)32)15-25-23-13-35(14-24(23)25)17-27(38)36-11-20-6-2-3-7-21(20)12-36/h2-9,16,18,23-25H,10-15,17H2,1H3
• InChIKey: RZDSQUMFKVOJBR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 80.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl) N-[[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-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-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 90353393) is (1-methylimidazol-4-yl) N-[[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-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-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-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-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-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(CC(=O)N4Cc5ccccc5C4)CC32)c1.

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

The InChIKey is RZDSQUMFKVOJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-34-16-26(33-18-34)40-28(39)37(10-19-5-4-8-22(9-19)41-29(30,31)32)15-25-23-13-35(14-24(23)25)17-27(38)36-11-20-6-2-3-7-21(20)12-36/h2-9,16,18,23-25H,10-15,17H2,1H3.

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

(1-methylimidazol-4-yl) N-[[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 569.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylimidazol-4-yl) N-[[3-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 90353393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).