pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C24H25F6N3O7 — CID 155827100

About pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)

pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827100) has the molecular formula C24H25F6N3O7 and a molecular weight of 581.47 g/mol. Its IUPAC name is pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827100
• Molecular Formula: C24H25F6N3O7
• Molecular Weight: 581.47 g/mol
• Exact Mass: 581.16
• IUPAC Name: pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCC[C@]2(C[C@H](OCc3ccccn3)CO2)C1
• InChI: InChI=1S/C20H23N3O3.2C2HF3O2/c24-19(16-5-9-21-10-6-16)23-11-3-7-20(15-23)12-18(14-26-20)25-13-17-4-1-2-8-22-17;2*3-2(4,5)1(6)7/h1-2,4-6,8-10,18H,3,7,11-15H2;2*(H,6,7)/t18-,20-;;/m0../s1
• InChIKey: SCRALBWLMAXVQX-OINVMNEBSA-N
• XLogP: 3.72
• TPSA: 139.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155827100) is pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1)N1CCC[C@]2(C[C@H](OCc3ccccn3)CO2)C1.

What is the InChIKey of pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SCRALBWLMAXVQX-OINVMNEBSA-N. The full InChI is InChI=1S/C20H23N3O3.2C2HF3O2/c24-19(16-5-9-21-10-6-16)23-11-3-7-20(15-23)12-18(14-26-20)25-13-17-4-1-2-8-22-17;2*3-2(4,5)1(6)7/h1-2,4-6,8-10,18H,3,7,11-15H2;2*(H,6,7)/t18-,20-;;/m0../s1.

What are the key properties of pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).