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

C20H30F3N3O5 — CID 155832282

IUPAC2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(CC(OCC4CCOCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3.C2HF3O2/c1-20-10-16(9-19-20)11-21-13-18(14-21)8-17(4-7-24-18)23-12-15-2-5-22-6-3-15;3-2(4,5)1(6)7/h9-10,15,17H,2-8,11-14H2,1H3;(H,6,7)
InChIKeyNZPKCLGTCACUIK-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.23
Rot. Bonds5

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

2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155832282) has the molecular formula C20H30F3N3O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155832282
Molecular FormulaC20H30F3N3O5
Molecular Weight449.47 g/mol
Exact Mass449.21
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(CC(OCC4CCOCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3.C2HF3O2/c1-20-10-16(9-19-20)11-21-13-18(14-21)8-17(4-7-24-18)23-12-15-2-5-22-6-3-15;3-2(4,5)1(6)7/h9-10,15,17H,2-8,11-14H2,1H3;(H,6,7)
InChIKeyNZPKCLGTCACUIK-UHFFFAOYSA-N
XLogP2.23
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155832282) is 2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-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-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC3(CC(OCC4CCOCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is NZPKCLGTCACUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.C2HF3O2/c1-20-10-16(9-19-20)11-21-13-18(14-21)8-17(4-7-24-18)23-12-15-2-5-22-6-3-15;3-2(4,5)1(6)7/h9-10,15,17H,2-8,11-14H2,1H3;(H,6,7).
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-[(1-methylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 449.47 g/mol, XLogP of 2.23, 5 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-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).