phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid

C21H21F3N2O5 — CID 155850390

About phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid

phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155850390) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155850390
• Molecular Formula: C21H21F3N2O5
• Molecular Weight: 438.40 g/mol
• Exact Mass: 438.14
• IUPAC Name: phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccccc1)N1CC[C@]2(C[C@H](Oc3ccccn3)CO2)C1
• InChI: InChI=1S/C19H20N2O3.C2HF3O2/c22-18(15-6-2-1-3-7-15)21-11-9-19(14-21)12-16(13-23-19)24-17-8-4-5-10-20-17;3-2(4,5)1(6)7/h1-8,10,16H,9,11-14H2;(H,6,7)/t16-,19-;/m0./s1
• InChIKey: UYUBDFWAUYBVFW-QSVLQNJRSA-N
• XLogP: 3.17
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.40
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 155850390) is phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1)N1CC[C@]2(C[C@H](Oc3ccccn3)CO2)C1.

What is the InChIKey of phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is UYUBDFWAUYBVFW-QSVLQNJRSA-N. The full InChI is InChI=1S/C19H20N2O3.C2HF3O2/c22-18(15-6-2-1-3-7-15)21-11-9-19(14-21)12-16(13-23-19)24-17-8-4-5-10-20-17;3-2(4,5)1(6)7/h1-8,10,16H,9,11-14H2;(H,6,7)/t16-,19-;/m0./s1.

What are the key properties of phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 438.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).