8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C22H26F3N3O3 — CID 155847491

IUPAC8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCN2CCC3(CC2)CC(c2cncnc2)CO3)cc1
InChIInChI=1S/C20H25N3O.C2HF3O2/c1-2-4-17(5-3-1)6-9-23-10-7-20(8-11-23)12-18(15-24-20)19-13-21-16-22-14-19;3-2(4,5)1(6)7/h1-5,13-14,16,18H,6-12,15H2;(H,6,7)
InChIKeyPMCZICNAUJGVKK-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.69
Rot. Bonds4

About 8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155847491) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155847491
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCN2CCC3(CC2)CC(c2cncnc2)CO3)cc1
InChIInChI=1S/C20H25N3O.C2HF3O2/c1-2-4-17(5-3-1)6-9-23-10-7-20(8-11-23)12-18(15-24-20)19-13-21-16-22-14-19;3-2(4,5)1(6)7/h1-5,13-14,16,18H,6-12,15H2;(H,6,7)
InChIKeyPMCZICNAUJGVKK-UHFFFAOYSA-N
XLogP3.69
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155849894
7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155835616
1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 118744656
[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744890
8-(2-phenylethyl)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131643166
3-(4-methylpiperazin-1-yl)-8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decane
CID 134078972
3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155842690
N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 171697216
8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696954
N-(2-fluoroethyl)-N-methyl-8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 155878318
(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155863457
(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171695613

Frequently Asked Questions

What is the IUPAC name of 8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155847491) is 8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CCN2CCC3(CC2)CC(c2cncnc2)CO3)cc1.
What is the InChIKey of 8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is PMCZICNAUJGVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.C2HF3O2/c1-2-4-17(5-3-1)6-9-23-10-7-20(8-11-23)12-18(15-24-20)19-13-21-16-22-14-19;3-2(4,5)1(6)7/h1-5,13-14,16,18H,6-12,15H2;(H,6,7).
What are the key properties of 8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 437.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).