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

C21H32F3N3O5 — CID 155856264

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(CC(OCC4CCOCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3.C2HF3O2/c1-2-22-12-17(10-20-22)11-21-14-19(15-21)9-18(5-8-25-19)24-13-16-3-6-23-7-4-16;3-2(4,5)1(6)7/h10,12,16,18H,2-9,11,13-15H2,1H3;(H,6,7)
InChIKeyRMIKNQAUPIBCKF-UHFFFAOYSA-N
MW463.50 g/mol
LogP2.71
Rot. Bonds6

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

2-[(1-ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155856264) has the molecular formula C21H32F3N3O5 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155856264
Molecular FormulaC21H32F3N3O5
Molecular Weight463.50 g/mol
Exact Mass463.23
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(CC(OCC4CCOCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3.C2HF3O2/c1-2-22-12-17(10-20-22)11-21-14-19(15-21)9-18(5-8-25-19)24-13-16-3-6-23-7-4-16;3-2(4,5)1(6)7/h10,12,16,18H,2-9,11,13-15H2,1H3;(H,6,7)
InChIKeyRMIKNQAUPIBCKF-UHFFFAOYSA-N
XLogP2.71
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-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-ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155856264) is 2-[(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is CCn1cc(CN2CC3(CC(OCC4CCOCC4)CCO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is RMIKNQAUPIBCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.C2HF3O2/c1-2-22-12-17(10-20-22)11-21-14-19(15-21)9-18(5-8-25-19)24-13-16-3-6-23-7-4-16;3-2(4,5)1(6)7/h10,12,16,18H,2-9,11,13-15H2,1H3;(H,6,7).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-[(1-ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 463.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).