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

C21H23F3N2O5S — CID 155830003

IUPAC[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC[C@]2(C[C@@H](OCc3cccnc3)CO2)C1
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c22-18(16-4-8-25-13-16)21-7-2-5-19(14-21)9-17(12-24-19)23-11-15-3-1-6-20-10-15;3-2(4,5)1(6)7/h1,3-4,6,8,10,13,17H,2,5,7,9,11-12,14H2;(H,6,7)/t17-,19+;/m1./s1
InChIKeyPZRFNAMGFLBQQI-ZFNKBKEPSA-N
MW472.49 g/mol
LogP3.76
Rot. Bonds4

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

[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155830003) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is [(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155830003
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC[C@]2(C[C@@H](OCc3cccnc3)CO2)C1
InChIInChI=1S/C19H22N2O3S.C2HF3O2/c22-18(16-4-8-25-13-16)21-7-2-5-19(14-21)9-17(12-24-19)23-11-15-3-1-6-20-10-15;3-2(4,5)1(6)7/h1,3-4,6,8,10,13,17H,2,5,7,9,11-12,14H2;(H,6,7)/t17-,19+;/m1./s1
InChIKeyPZRFNAMGFLBQQI-ZFNKBKEPSA-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-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone
CID 97419504
pyridin-2-yl-[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693394
pyridin-2-yl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155845724
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone
CID 97419526
(3-methyl-1,2-oxazol-5-yl)-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852925
(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155860677
cyclopropyl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97419741
(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)-9-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155831618
pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827100
phenyl-[(3R)-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97418986
(3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826260

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155830003) is [(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCC[C@]2(C[C@@H](OCc3cccnc3)CO2)C1.
What is the InChIKey of [(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PZRFNAMGFLBQQI-ZFNKBKEPSA-N. The full InChI is InChI=1S/C19H22N2O3S.C2HF3O2/c22-18(16-4-8-25-13-16)21-7-2-5-19(14-21)9-17(12-24-19)23-11-15-3-1-6-20-10-15;3-2(4,5)1(6)7/h1,3-4,6,8,10,13,17H,2,5,7,9,11-12,14H2;(H,6,7)/t17-,19+;/m1./s1.
What are the key properties of [(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-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-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).