(3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H26F6N2O6S — CID 155828496

IUPAC(3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-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.c1cc(CO[C@@H]2CO[C@@]3(CCCN(Cc4ccsc4)C3)C2)ccn1
InChIInChI=1S/C19H24N2O2S.2C2HF3O2/c1-5-19(15-21(8-1)11-17-4-9-24-14-17)10-18(13-23-19)22-12-16-2-6-20-7-3-16;2*3-2(4,5)1(6)7/h2-4,6-7,9,14,18H,1,5,8,10-13,15H2;2*(H,6,7)/t18-,19-;;/m0../s1
InChIKeyKRPDNUQIXFEMDI-JYRWABTFSA-N
MW572.52 g/mol
LogP4.75
Rot. Bonds5

About (3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828496) has the molecular formula C23H26F6N2O6S and a molecular weight of 572.52 g/mol. Its IUPAC name is (3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828496
Molecular FormulaC23H26F6N2O6S
Molecular Weight572.52 g/mol
Exact Mass572.14
IUPAC Name(3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-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.c1cc(CO[C@@H]2CO[C@@]3(CCCN(Cc4ccsc4)C3)C2)ccn1
InChIInChI=1S/C19H24N2O2S.2C2HF3O2/c1-5-19(15-21(8-1)11-17-4-9-24-14-17)10-18(13-23-19)22-12-16-2-6-20-7-3-16;2*3-2(4,5)1(6)7/h2-4,6-7,9,14,18H,1,5,8,10-13,15H2;2*(H,6,7)/t18-,19-;;/m0../s1
InChIKeyKRPDNUQIXFEMDI-JYRWABTFSA-N
XLogP4.75
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 ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155828496) is (3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-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.c1cc(CO[C@@H]2CO[C@@]3(CCCN(Cc4ccsc4)C3)C2)ccn1.
What is the InChIKey of (3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KRPDNUQIXFEMDI-JYRWABTFSA-N. The full InChI is InChI=1S/C19H24N2O2S.2C2HF3O2/c1-5-19(15-21(8-1)11-17-4-9-24-14-17)10-18(13-23-19)22-12-16-2-6-20-7-3-16;2*3-2(4,5)1(6)7/h2-4,6-7,9,14,18H,1,5,8,10-13,15H2;2*(H,6,7)/t18-,19-;;/m0../s1.
What are the key properties of (3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
(3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(pyridin-4-ylmethoxy)-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).