2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C20H28F3N3O5 — CID 155845959

IUPAC2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCCC2CCOC3(C2)CN(C2CCOCC2)C3)nc1
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-6-19-17(20-7-1)23-10-2-15-3-11-24-18(12-15)13-21(14-18)16-4-8-22-9-5-16;3-2(4,5)1(6)7/h1,6-7,15-16H,2-5,8-14H2;(H,6,7)
InChIKeyJZOUPKFWXWVHBP-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.54
Rot. Bonds5

About 2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155845959) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155845959
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCCC2CCOC3(C2)CN(C2CCOCC2)C3)nc1
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-6-19-17(20-7-1)23-10-2-15-3-11-24-18(12-15)13-21(14-18)16-4-8-22-9-5-16;3-2(4,5)1(6)7/h1,6-7,15-16H,2-5,8-14H2;(H,6,7)
InChIKeyJZOUPKFWXWVHBP-UHFFFAOYSA-N
XLogP2.54
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
9-(Cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746936
2-(5-Fluoropyrimidin-2-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 133141620
9-(Cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155823507
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441
N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826162
9-(Oxolan-3-yl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155827060
8-[2-(Oxan-4-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155828459
8-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155832499
2-[(1-Methylpyrazol-4-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155832917
2-Pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155834560
N,N-dimethyl-6-[8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 155834860

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155845959) is 2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(OCCC2CCOC3(C2)CN(C2CCOCC2)C3)nc1.
What is the InChIKey of 2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is JZOUPKFWXWVHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C2HF3O2/c1-6-19-17(20-7-1)23-10-2-15-3-11-24-18(12-15)13-21(14-18)16-4-8-22-9-5-16;3-2(4,5)1(6)7/h1,6-7,15-16H,2-5,8-14H2;(H,6,7).
What are the key properties of 2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 447.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).