8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C23H27F7N4O5 — CID 118746739

About 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746739) has the molecular formula C23H27F7N4O5 and a molecular weight of 572.48 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746739
• Molecular Formula: C23H27F7N4O5
• Molecular Weight: 572.48 g/mol
• Exact Mass: 572.19
• IUPAC Name: 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CCOC3(CCCN(c4cccc(F)c4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25FN4O.2C2HF3O2/c1-22-12-16(11-21-22)13-23-8-9-25-19(14-23)6-3-7-24(15-19)18-5-2-4-17(20)10-18;2*3-2(4,5)1(6)7/h2,4-5,10-12H,3,6-9,13-15H2,1H3;2*(H,6,7)
• InChIKey: WRWIBBFLVOWBDT-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.48
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746739) is 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCOC3(CCCN(c4cccc(F)c4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WRWIBBFLVOWBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O.2C2HF3O2/c1-22-12-16(11-21-22)13-23-8-9-25-19(14-23)6-3-7-24(15-19)18-5-2-4-17(20)10-18;2*3-2(4,5)1(6)7/h2,4-5,10-12H,3,6-9,13-15H2,1H3;2*(H,6,7).

What are the key properties of 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-fluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).