ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate

C25H31F3N4O4 — CID 11949896

About ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate

ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate (PubChem CID 11949896) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate
• PubChem CID: 11949896
• Molecular Formula: C25H31F3N4O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.23
• IUPAC Name: ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate
• SMILES: CCOC(=O)C(C)CN1CC2C(C1)C2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1
• InChI: InChI=1S/C25H31F3N4O4/c1-4-35-24(34)16(2)9-31-11-19-20(12-31)21(19)13-32(23(33)22-14-30(3)15-29-22)10-17-6-5-7-18(8-17)36-25(26,27)28/h5-8,14-16,19-21H,4,9-13H2,1-3H3
• InChIKey: CCORHJDBDREEMU-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate?

The IUPAC name of ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate (CID 11949896) is ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate.

What is the SMILES notation for ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate?

The canonical SMILES for ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate is CCOC(=O)C(C)CN1CC2C(C1)C2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1.

What is the InChIKey of ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate?

The InChIKey is CCORHJDBDREEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-4-35-24(34)16(2)9-31-11-19-20(12-31)21(19)13-32(23(33)22-14-30(3)15-29-22)10-17-6-5-7-18(8-17)36-25(26,27)28/h5-8,14-16,19-21H,4,9-13H2,1-3H3.

What are the key properties of ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate?

ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate has a molecular weight of 508.54 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-3-[6-[[(1-methylimidazole-4-carbonyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate is sourced from PubChem (CID 11949896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).