(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H23F4N3O5 — CID 171695459

About (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 171695459) has the molecular formula C20H23F4N3O5 and a molecular weight of 461.41 g/mol. Its IUPAC name is (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• PubChem CID: 171695459
• Molecular Formula: C20H23F4N3O5
• Molecular Weight: 461.41 g/mol
• Exact Mass: 461.16
• IUPAC Name: (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(CN2CCC[C@]3(C[C@@H](Oc4ncccc4F)CO3)C2)no1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22FN3O3.C2HF3O2/c1-13-8-14(21-25-13)10-22-7-3-5-18(12-22)9-15(11-23-18)24-17-16(19)4-2-6-20-17;3-2(4,5)1(6)7/h2,4,6,8,15H,3,5,7,9-12H2,1H3;(H,6,7)/t15-,18+;/m1./s1
• InChIKey: XMRYHMYEUOMUHN-CFILVAQYSA-N
• XLogP: 3.35
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.41
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 171695459) is (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1cc(CN2CCC[C@]3(C[C@@H](Oc4ncccc4F)CO3)C2)no1.O=C(O)C(F)(F)F.

What is the InChIKey of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The InChIKey is XMRYHMYEUOMUHN-CFILVAQYSA-N. The full InChI is InChI=1S/C18H22FN3O3.C2HF3O2/c1-13-8-14(21-25-13)10-22-7-3-5-18(12-22)9-15(11-23-18)24-17-16(19)4-2-6-20-17;3-2(4,5)1(6)7/h2,4,6,8,15H,3,5,7,9-12H2,1H3;(H,6,7)/t15-,18+;/m1./s1.

What are the key properties of (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 461.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).