4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid

C21H26BrF3N2O6 — CID 166381767

About 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid

4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 166381767) has the molecular formula C21H26BrF3N2O6 and a molecular weight of 539.35 g/mol. Its IUPAC name is 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 166381767
• Molecular Formula: C21H26BrF3N2O6
• Molecular Weight: 539.35 g/mol
• Exact Mass: 538.09
• IUPAC Name: 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)Oc1cc(Br)ccc1C(=O)NCC1CC2(CCNCC2)C(=O)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25BrN2O4.C2HF3O2/c1-12(2)25-16-9-13(20)3-4-15(16)17(23)22-11-14-10-19(18(24)26-14)5-7-21-8-6-19;3-2(4,5)1(6)7/h3-4,9,12,14,21H,5-8,10-11H2,1-2H3,(H,22,23);(H,6,7)
• InChIKey: UQDJTFRSHLOWDW-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.35
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid (CID 166381767) is 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid is CC(C)Oc1cc(Br)ccc1C(=O)NCC1CC2(CCNCC2)C(=O)O1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is UQDJTFRSHLOWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O4.C2HF3O2/c1-12(2)25-16-9-13(20)3-4-15(16)17(23)22-11-14-10-19(18(24)26-14)5-7-21-8-6-19;3-2(4,5)1(6)7/h3-4,9,12,14,21H,5-8,10-11H2,1-2H3,(H,22,23);(H,6,7).

What are the key properties of 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid?

4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-2-propan-2-yloxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166381767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).