(1-methylimidazol-4-yl) N-[[3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

C26H31F3N6O3 — CID 90353559

About (1-methylimidazol-4-yl) N-[[3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

(1-methylimidazol-4-yl) N-[[3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 90353559) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is (1-methylimidazol-4-yl) N-[[3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-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-5-methyl-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 90353559
• Molecular Formula: C26H31F3N6O3
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.24
• IUPAC Name: (1-methylimidazol-4-yl) N-[[3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• SMILES: CCc1nc(CN2CC3C(C2)C3CN(Cc2cccc(OC(F)(F)F)c2)C(=O)Oc2cn(C)cn2)c(C)[nH]1
• InChI: InChI=1S/C26H31F3N6O3/c1-4-23-31-16(2)22(32-23)13-34-10-19-20(11-34)21(19)12-35(25(36)37-24-14-33(3)15-30-24)9-17-6-5-7-18(8-17)38-26(27,28)29/h5-8,14-15,19-21H,4,9-13H2,1-3H3,(H,31,32)
• InChIKey: ADIVERJRFZCQEL-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 88.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl) N-[[3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-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-5-methyl-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 90353559) is (1-methylimidazol-4-yl) N-[[3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-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-5-methyl-1H-imidazol-4-yl)methyl]-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-5-methyl-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is CCc1nc(CN2CC3C(C2)C3CN(Cc2cccc(OC(F)(F)F)c2)C(=O)Oc2cn(C)cn2)c(C)[nH]1.

What is the InChIKey of (1-methylimidazol-4-yl) N-[[3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The InChIKey is ADIVERJRFZCQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-4-23-31-16(2)22(32-23)13-34-10-19-20(11-34)21(19)12-35(25(36)37-24-14-33(3)15-30-24)9-17-6-5-7-18(8-17)38-26(27,28)29/h5-8,14-15,19-21H,4,9-13H2,1-3H3,(H,31,32).

What are the key properties of (1-methylimidazol-4-yl) N-[[3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

(1-methylimidazol-4-yl) N-[[3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 532.57 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylimidazol-4-yl) N-[[3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 90353559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).