(4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H26F6N2O6S — CID 155842003

IUPAC(4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC[C@@H]2CCC[C@@]23CN(Cc2ccsc2)CCO3)c1
InChIInChI=1S/C19H24N2O2S.2C2HF3O2/c1-3-17(13-22-18-4-2-7-20-11-18)19(6-1)15-21(8-9-23-19)12-16-5-10-24-14-16;2*3-2(4,5)1(6)7/h2,4-5,7,10-11,14,17H,1,3,6,8-9,12-13,15H2;2*(H,6,7)/t17-,19+;;/m0../s1
InChIKeyXCSZUIPGOMYSJO-UKWJXJBFSA-N
MW572.52 g/mol
LogP4.86
Rot. Bonds5

About (4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842003) has the molecular formula C23H26F6N2O6S and a molecular weight of 572.52 g/mol. Its IUPAC name is (4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155842003
Molecular FormulaC23H26F6N2O6S
Molecular Weight572.52 g/mol
Exact Mass572.14
IUPAC Name(4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC[C@@H]2CCC[C@@]23CN(Cc2ccsc2)CCO3)c1
InChIInChI=1S/C19H24N2O2S.2C2HF3O2/c1-3-17(13-22-18-4-2-7-20-11-18)19(6-1)15-21(8-9-23-19)12-16-5-10-24-14-16;2*3-2(4,5)1(6)7/h2,4-5,7,10-11,14,17H,1,3,6,8-9,12-13,15H2;2*(H,6,7)/t17-,19+;;/m0../s1
InChIKeyXCSZUIPGOMYSJO-UKWJXJBFSA-N
XLogP4.86
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(4R,5S)-4-(pyridin-3-yloxymethyl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155862161
pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155861245
furan-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824799
furan-3-yl-[(4R,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155834353
(4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97375156
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
4-(2-pyridin-3-yloxyethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131677503
(3aS,7aR)-3a-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155842967
2-cyclopropyl-1-[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155866399
(4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155841768
[8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone
CID 131640761

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155842003) is (4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OC[C@@H]2CCC[C@@]23CN(Cc2ccsc2)CCO3)c1.
What is the InChIKey of (4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XCSZUIPGOMYSJO-UKWJXJBFSA-N. The full InChI is InChI=1S/C19H24N2O2S.2C2HF3O2/c1-3-17(13-22-18-4-2-7-20-11-18)19(6-1)15-21(8-9-23-19)12-16-5-10-24-14-16;2*3-2(4,5)1(6)7/h2,4-5,7,10-11,14,17H,1,3,6,8-9,12-13,15H2;2*(H,6,7)/t17-,19+;;/m0../s1.
What are the key properties of (4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
(4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).