7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C20H24F3N3O3 — CID 155835616

About 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155835616) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155835616
• Molecular Formula: C20H24F3N3O3
• Molecular Weight: 411.42 g/mol
• Exact Mass: 411.18
• IUPAC Name: 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2CCC3(CC(c4ccccc4)CO3)C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H23N3O.C2HF3O2/c1-20-11-15(10-19-20)12-21-8-7-18(14-21)9-17(13-22-18)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,10-11,17H,7-9,12-14H2,1H3;(H,6,7)
• InChIKey: NAWDZPOUPLNWMV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.42
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155835616) is 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CC(c4ccccc4)CO3)C2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is NAWDZPOUPLNWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.C2HF3O2/c1-20-11-15(10-19-20)12-21-8-7-18(14-21)9-17(13-22-18)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,10-11,17H,7-9,12-14H2,1H3;(H,6,7).

What are the key properties of 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 411.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).