(4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O6S — CID 127022873

About (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022873) has the molecular formula C23H27F6N3O6S and a molecular weight of 587.54 g/mol. Its IUPAC name is (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022873
• Molecular Formula: C23H27F6N3O6S
• Molecular Weight: 587.54 g/mol
• Exact Mass: 587.15
• IUPAC Name: (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COC[C@@H]2CCC[C@]23CN(Cc2nccs2)CCO3)nc1
• InChI: InChI=1S/C19H25N3O2S.2C2HF3O2/c1-2-7-20-17(5-1)14-23-13-16-4-3-6-19(16)15-22(9-10-24-19)12-18-21-8-11-25-18;2*3-2(4,5)1(6)7/h1-2,5,7-8,11,16H,3-4,6,9-10,12-15H2;2*(H,6,7)/t16-,19-;;/m0../s1
• InChIKey: ZXLMTNUPYQUVBJ-VBKBRSQCSA-N
• XLogP: 4.39
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 127022873) is (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-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.c1ccc(COC[C@@H]2CCC[C@]23CN(Cc2nccs2)CCO3)nc1.

What is the InChIKey of (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZXLMTNUPYQUVBJ-VBKBRSQCSA-N. The full InChI is InChI=1S/C19H25N3O2S.2C2HF3O2/c1-2-7-20-17(5-1)14-23-13-16-4-3-6-19(16)15-22(9-10-24-19)12-18-21-8-11-25-18;2*3-2(4,5)1(6)7/h1-2,5,7-8,11,16H,3-4,6,9-10,12-15H2;2*(H,6,7)/t16-,19-;;/m0../s1.

What are the key properties of (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

(4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-(pyridin-2-ylmethoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).