3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H24F6N2O5S — CID 118745890

IUPAC3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-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(C2COC3(CCN(Cc4cccs4)CC3)C2)c1
InChIInChI=1S/C18H22N2OS.2C2HF3O2/c1-3-15(12-19-7-1)16-11-18(21-14-16)5-8-20(9-6-18)13-17-4-2-10-22-17;2*3-2(4,5)1(6)7/h1-4,7,10,12,16H,5-6,8-9,11,13-14H2;2*(H,6,7)
InChIKeyGMRCFHRQFSOTJL-UHFFFAOYSA-N
MW542.50 g/mol
LogP4.95
Rot. Bonds3

About 3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745890) has the molecular formula C22H24F6N2O5S and a molecular weight of 542.50 g/mol. Its IUPAC name is 3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745890
Molecular FormulaC22H24F6N2O5S
Molecular Weight542.50 g/mol
Exact Mass542.13
IUPAC Name3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-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(C2COC3(CCN(Cc4cccs4)CC3)C2)c1
InChIInChI=1S/C18H22N2OS.2C2HF3O2/c1-3-15(12-19-7-1)16-11-18(21-14-16)5-8-20(9-6-18)13-17-4-2-10-22-17;2*3-2(4,5)1(6)7/h1-4,7,10,12,16H,5-6,8-9,11,13-14H2;2*(H,6,7)
InChIKeyGMRCFHRQFSOTJL-UHFFFAOYSA-N
XLogP4.95
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.50
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745890) is 3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-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(C2COC3(CCN(Cc4cccs4)CC3)C2)c1.
What is the InChIKey of 3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GMRCFHRQFSOTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS.2C2HF3O2/c1-3-15(12-19-7-1)16-11-18(21-14-16)5-8-20(9-6-18)13-17-4-2-10-22-17;2*3-2(4,5)1(6)7/h1-4,7,10,12,16H,5-6,8-9,11,13-14H2;2*(H,6,7).
What are the key properties of 3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.50 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).