2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C22H34F3N3O5 — CID 155860570

IUPAC2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(CC(CCOCC4CCOCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3O3.C2HF3O2/c1-22-12-19(11-21-22)13-23-15-20(16-23)10-17(5-9-26-20)2-8-25-14-18-3-6-24-7-4-18;3-2(4,5)1(6)7/h11-12,17-18H,2-10,13-16H2,1H3;(H,6,7)
InChIKeyKBIAVLJGXSUXSK-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.87
Rot. Bonds7

About 2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155860570) has the molecular formula C22H34F3N3O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155860570
Molecular FormulaC22H34F3N3O5
Molecular Weight477.52 g/mol
Exact Mass477.25
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(CC(CCOCC4CCOCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N3O3.C2HF3O2/c1-22-12-19(11-21-22)13-23-15-20(16-23)10-17(5-9-26-20)2-8-25-14-18-3-6-24-7-4-18;3-2(4,5)1(6)7/h11-12,17-18H,2-10,13-16H2,1H3;(H,6,7)
InChIKeyKBIAVLJGXSUXSK-UHFFFAOYSA-N
XLogP2.87
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155860570) is 2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC3(CC(CCOCC4CCOCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is KBIAVLJGXSUXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.C2HF3O2/c1-22-12-19(11-21-22)13-23-15-20(16-23)10-17(5-9-26-20)2-8-25-14-18-3-6-24-7-4-18;3-2(4,5)1(6)7/h11-12,17-18H,2-10,13-16H2,1H3;(H,6,7).
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 477.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methyl]-8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).