[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid

C25H35F3N2O5 — CID 155867965

About [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid

[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867965) has the molecular formula C25H35F3N2O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155867965
• Molecular Formula: C25H35F3N2O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.25
• IUPAC Name: [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)N2CCC3(CC2)COC(CN2CC[C@@H](C)[C@H](O)C2)C3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H34N2O3.C2HF3O2/c1-17-3-5-19(6-4-17)22(27)25-11-8-23(9-12-25)13-20(28-16-23)14-24-10-7-18(2)21(26)15-24;3-2(4,5)1(6)7/h3-6,18,20-21,26H,7-16H2,1-2H3;(H,6,7)/t18-,20?,21-;/m1./s1
• InChIKey: UVWYVQMGTUDRJP-KNTHPXCRSA-N
• XLogP: 3.34
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155867965) is [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CCC3(CC2)COC(CN2CC[C@@H](C)[C@H](O)C2)C3)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is UVWYVQMGTUDRJP-KNTHPXCRSA-N. The full InChI is InChI=1S/C23H34N2O3.C2HF3O2/c1-17-3-5-19(6-4-17)22(27)25-11-8-23(9-12-25)13-20(28-16-23)14-24-10-7-18(2)21(26)15-24;3-2(4,5)1(6)7/h3-6,18,20-21,26H,7-16H2,1-2H3;(H,6,7)/t18-,20?,21-;/m1./s1.

What are the key properties of [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 500.56 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).