2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C22H29F3N4O3 — CID 155854353

About 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 155854353) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• PubChem CID: 155854353
• Molecular Formula: C22H29F3N4O3
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.22
• IUPAC Name: 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2CCCC3(COCCN(c4ccccc4)C3)C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N4O.C2HF3O2/c1-22-13-18(12-21-22)14-23-9-5-8-20(15-23)16-24(10-11-25-17-20)19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-7,12-13H,5,8-11,14-17H2,1H3;(H,6,7)
• InChIKey: GMQMFUOPQLBNSN-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 155854353) is 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCCC3(COCCN(c4ccccc4)C3)C2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The InChIKey is GMQMFUOPQLBNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.C2HF3O2/c1-22-13-18(12-21-22)14-23-9-5-8-20(15-23)16-24(10-11-25-17-20)19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-4,6-7,12-13H,5,8-11,14-17H2,1H3;(H,6,7).

What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 454.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).