8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C17H26F3N3O4 — CID 155834228

IUPAC8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCOC1CCOC2(C1)CN(Cc1cnn(CC)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.C2HF3O2/c1-3-18-10-13(8-16-18)9-17-11-15(12-17)7-14(19-4-2)5-6-20-15;3-2(4,5)1(6)7/h8,10,14H,3-7,9,11-12H2,1-2H3;(H,6,7)
InChIKeyQFMRKGOEYVLODL-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.31
Rot. Bonds5

About 8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155834228) has the molecular formula C17H26F3N3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is 8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155834228
Molecular FormulaC17H26F3N3O4
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC Name8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCOC1CCOC2(C1)CN(Cc1cnn(CC)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O2.C2HF3O2/c1-3-18-10-13(8-16-18)9-17-11-15(12-17)7-14(19-4-2)5-6-20-15;3-2(4,5)1(6)7/h8,10,14H,3-7,9,11-12H2,1-2H3;(H,6,7)
InChIKeyQFMRKGOEYVLODL-UHFFFAOYSA-N
XLogP2.31
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155834228) is 8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is CCOC1CCOC2(C1)CN(Cc1cnn(CC)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is QFMRKGOEYVLODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.C2HF3O2/c1-3-18-10-13(8-16-18)9-17-11-15(12-17)7-14(19-4-2)5-6-20-15;3-2(4,5)1(6)7/h8,10,14H,3-7,9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 393.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-2-[(1-ethylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).