4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H26F7N3O6S — CID 155843660

About 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843660) has the molecular formula C23H26F7N3O6S and a molecular weight of 605.53 g/mol. Its IUPAC name is 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155843660
• Molecular Formula: C23H26F7N3O6S
• Molecular Weight: 605.53 g/mol
• Exact Mass: 605.14
• IUPAC Name: 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccnc1OCCC1CCOC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24FN3O2S.2C2HF3O2/c20-16-2-1-7-22-18(16)24-11-3-15-4-12-25-19(15)5-9-23(10-6-19)14-17-21-8-13-26-17;2*3-2(4,5)1(6)7/h1-2,7-8,13,15H,3-6,9-12,14H2;2*(H,6,7)
• InChIKey: DJKATTVTESWNTP-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.53
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155843660) is 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1OCCC1CCOC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DJKATTVTESWNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S.2C2HF3O2/c20-16-2-1-7-22-18(16)24-11-3-15-4-12-25-19(15)5-9-23(10-6-19)14-17-21-8-13-26-17;2*3-2(4,5)1(6)7/h1-2,7-8,13,15H,3-6,9-12,14H2;2*(H,6,7).

What are the key properties of 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 605.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).