[3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide

C20H27F3N3O3- — CID 154495139

About [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide

[3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide (PubChem CID 154495139) has the molecular formula C20H27F3N3O3- and a molecular weight of 414.45 g/mol. Its IUPAC name is [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide.

Molecular Properties

• Compound Name: [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide
• PubChem CID: 154495139
• Molecular Formula: C20H27F3N3O3-
• Molecular Weight: 414.45 g/mol
• Exact Mass: 414.20
• IUPAC Name: [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide
• SMILES: CC(C)(CO)NC(=O)CN1CC2C(C[N-]Cc3cccc(OC(F)(F)F)c3)C2C1
• InChI: InChI=1S/C20H27F3N3O3/c1-19(2,12-27)25-18(28)11-26-9-16-15(17(16)10-26)8-24-7-13-4-3-5-14(6-13)29-20(21,22)23/h3-6,15-17,27H,7-12H2,1-2H3,(H,25,28)/q-1
• InChIKey: MFCDQUFDUUIAAO-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 75.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.45
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide?

The IUPAC name of [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide (CID 154495139) is [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide.

What is the SMILES notation for [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide?

The canonical SMILES for [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide is CC(C)(CO)NC(=O)CN1CC2C(C[N-]Cc3cccc(OC(F)(F)F)c3)C2C1.

What is the InChIKey of [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide?

The InChIKey is MFCDQUFDUUIAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N3O3/c1-19(2,12-27)25-18(28)11-26-9-16-15(17(16)10-26)8-24-7-13-4-3-5-14(6-13)29-20(21,22)23/h3-6,15-17,27H,7-12H2,1-2H3,(H,25,28)/q-1.

What are the key properties of [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide?

[3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide has a molecular weight of 414.45 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide is sourced from PubChem (CID 154495139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).