[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C21H23F3N2O5S — CID 127021893

IUPAC[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c22-18(17-3-1-10-25-17)21-9-2-6-19(14-21)11-16(13-24-19)23-12-15-4-7-20-8-5-15;3-2(4,5)1(6)7/h1,3-5,7-8,10,16H,2,6,9,11-14H2;(H,6,7)/t16-,19+;/m1./s1
InChIKeySPPOEOOYRZAIHC-VWJDFLIZSA-N
MW472.49 g/mol
LogP3.76
Rot. Bonds4

About [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127021893) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127021893
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c22-18(17-3-1-10-25-17)21-9-2-6-19(14-21)11-16(13-24-19)23-12-15-4-7-20-8-5-15;3-2(4,5)1(6)7/h1,3-5,7-8,10,16H,2,6,9,11-14H2;(H,6,7)/t16-,19+;/m1./s1
InChIKeySPPOEOOYRZAIHC-VWJDFLIZSA-N
XLogP3.76
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone
CID 97419529
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone
CID 97458406
(5-methylthiophen-2-yl)-[(2R)-2-pyridin-3-ylmorpholin-4-yl]methanone
CID 100309941
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743586
8-[(3-Methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745758
cyclopenten-1-yl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021431
phenyl-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021891
phenyl-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021946
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023726
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023925
[(3-Fluorophenyl)-pyridin-2-ylmethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 56528274
Methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate
CID 110215178

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 127021893) is [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1.
What is the InChIKey of [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SPPOEOOYRZAIHC-VWJDFLIZSA-N. The full InChI is InChI=1S/C19H22N2O3S.C2HF3O2/c22-18(17-3-1-10-25-17)21-9-2-6-19(14-21)11-16(13-24-19)23-12-15-4-7-20-8-5-15;3-2(4,5)1(6)7/h1,3-5,7-8,10,16H,2,6,9,11-14H2;(H,6,7)/t16-,19+;/m1./s1.
What are the key properties of [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).