1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid

C23H25F3N2O4 — CID 118744656

IUPAC1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccncc1)N1CCC2(CC1)CC(c1ccccc1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O2.C2HF3O2/c24-20(14-17-6-10-22-11-7-17)23-12-8-21(9-13-23)15-19(16-25-21)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,10-11,19H,8-9,12-16H2;(H,6,7)
InChIKeyDNGVTOPLLHYAPM-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.82
Rot. Bonds3

About 1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid

1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744656) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID118744656
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccncc1)N1CCC2(CC1)CC(c1ccccc1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O2.C2HF3O2/c24-20(14-17-6-10-22-11-7-17)23-12-8-21(9-13-23)15-19(16-25-21)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,10-11,19H,8-9,12-16H2;(H,6,7)
InChIKeyDNGVTOPLLHYAPM-UHFFFAOYSA-N
XLogP3.82
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-4-ylethanone
CID 97271298
8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155849894
8-(2-phenylethyl)-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155847491
1-[3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155835721
7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155835616
2-pyridin-2-yl-1-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746938
1-[3-(tert-butylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 134073999
[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744890
(5-methylpyrazin-2-yl)-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134078916
1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155865264
1-[(3S)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridin-4-ylpropan-1-one
CID 97272698
[3-[furan-2-ylmethyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 171686108

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid (CID 118744656) is 1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccncc1)N1CCC2(CC1)CC(c1ccccc1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DNGVTOPLLHYAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.C2HF3O2/c24-20(14-17-6-10-22-11-7-17)23-12-8-21(9-13-23)15-19(16-25-21)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,10-11,19H,8-9,12-16H2;(H,6,7).
What are the key properties of 1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid?
1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).