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

C25H32F3N5O5 — CID 90353691

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

(1-methylimidazol-4-yl) N-[[3-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 90353691) has the molecular formula C25H32F3N5O5 and a molecular weight of 539.56 g/mol. Its IUPAC name is (1-methylimidazol-4-yl) N-[[3-[2-[ethyl(2-hydroxyethyl)amino]-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-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 90353691
• Molecular Formula: C25H32F3N5O5
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.24
• IUPAC Name: (1-methylimidazol-4-yl) N-[[3-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• SMILES: CCN(CCO)C(=O)CN1CC2C(C1)C2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)Oc1cn(C)cn1
• InChI: InChI=1S/C25H32F3N5O5/c1-3-32(7-8-34)23(35)15-31-11-19-20(12-31)21(19)13-33(24(36)37-22-14-30(2)16-29-22)10-17-5-4-6-18(9-17)38-25(26,27)28/h4-6,9,14,16,19-21,34H,3,7-8,10-13,15H2,1-2H3
• InChIKey: WKTPJJUIUDNTIS-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl) N-[[3-[2-[ethyl(2-hydroxyethyl)amino]-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-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 90353691) is (1-methylimidazol-4-yl) N-[[3-[2-[ethyl(2-hydroxyethyl)amino]-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-[ethyl(2-hydroxyethyl)amino]-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-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is CCN(CCO)C(=O)CN1CC2C(C1)C2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)Oc1cn(C)cn1.

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

The InChIKey is WKTPJJUIUDNTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O5/c1-3-32(7-8-34)23(35)15-31-11-19-20(12-31)21(19)13-33(24(36)37-22-14-30(2)16-29-22)10-17-5-4-6-18(9-17)38-25(26,27)28/h4-6,9,14,16,19-21,34H,3,7-8,10-13,15H2,1-2H3.

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

(1-methylimidazol-4-yl) N-[[3-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 539.56 g/mol, XLogP of 2.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylimidazol-4-yl) N-[[3-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 90353691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).