8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C23H26F6N2O6S — CID 155827081

IUPAC8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cncc(COC2CCOC3(C2)CN(Cc2ccsc2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O2S.2C2HF3O2/c1-15-6-17(9-20-8-15)11-22-18-2-4-23-19(7-18)13-21(14-19)10-16-3-5-24-12-16;2*3-2(4,5)1(6)7/h3,5-6,8-9,12,18H,2,4,7,10-11,13-14H2,1H3;2*(H,6,7)
InChIKeyHYXULHQYRUHSJS-UHFFFAOYSA-N
MW572.52 g/mol
LogP4.67
Rot. Bonds5

About 8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827081) has the molecular formula C23H26F6N2O6S and a molecular weight of 572.52 g/mol. Its IUPAC name is 8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827081
Molecular FormulaC23H26F6N2O6S
Molecular Weight572.52 g/mol
Exact Mass572.14
IUPAC Name8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cncc(COC2CCOC3(C2)CN(Cc2ccsc2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O2S.2C2HF3O2/c1-15-6-17(9-20-8-15)11-22-18-2-4-23-19(7-18)13-21(14-19)10-16-3-5-24-12-16;2*3-2(4,5)1(6)7/h3,5-6,8-9,12,18H,2,4,7,10-11,13-14H2,1H3;2*(H,6,7)
InChIKeyHYXULHQYRUHSJS-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155827081) is 8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is Cc1cncc(COC2CCOC3(C2)CN(Cc2ccsc2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HYXULHQYRUHSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S.2C2HF3O2/c1-15-6-17(9-20-8-15)11-22-18-2-4-23-19(7-18)13-21(14-19)10-16-3-5-24-12-16;2*3-2(4,5)1(6)7/h3,5-6,8-9,12,18H,2,4,7,10-11,13-14H2,1H3;2*(H,6,7).
What are the key properties of 8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methyl-3-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).