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

C22H23F7N2O6S — CID 155824512

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

3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824512) has the molecular formula C22H23F7N2O6S and a molecular weight of 576.49 g/mol. Its IUPAC name is 3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155824512
• Molecular Formula: C22H23F7N2O6S
• Molecular Weight: 576.49 g/mol
• Exact Mass: 576.12
• IUPAC Name: 3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccnc1OC1COC2(CCN(Cc3ccsc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21FN2O2S.2C2HF3O2/c19-16-2-1-6-20-17(16)23-15-10-18(22-12-15)4-7-21(8-5-18)11-14-3-9-24-13-14;2*3-2(4,5)1(6)7/h1-3,6,9,13,15H,4-5,7-8,10-12H2;2*(H,6,7)
• InChIKey: PBXRLIIXZONBPP-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.49
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155824512) is 3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1OC1COC2(CCN(Cc3ccsc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PBXRLIIXZONBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S.2C2HF3O2/c19-16-2-1-6-20-17(16)23-15-10-18(22-12-15)4-7-21(8-5-18)11-14-3-9-24-13-14;2*3-2(4,5)1(6)7/h1-3,6,9,13,15H,4-5,7-8,10-12H2;2*(H,6,7).

What are the key properties of 3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.49 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-fluoro-2-pyridinyl)oxy]-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).