1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one

C22H30F3N3O3 — CID 59159287

About 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one

1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one (PubChem CID 59159287) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one
• PubChem CID: 59159287
• Molecular Formula: C22H30F3N3O3
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.22
• IUPAC Name: 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one
• SMILES: CC1C(=O)N(CCCN2CCC3(CC3)[C@H](O)C2)CCN1c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C22H30F3N3O3/c1-16-20(30)27(10-3-9-26-11-8-21(6-7-21)19(29)15-26)12-13-28(16)17-4-2-5-18(14-17)31-22(23,24)25/h2,4-5,14,16,19,29H,3,6-13,15H2,1H3/t16?,19-/m1/s1
• InChIKey: UJGZBLFVPAXGST-LRTDYKAYSA-N
• XLogP: 2.86
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one?

The IUPAC name of 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one (CID 59159287) is 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one.

What is the SMILES notation for 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one?

The canonical SMILES for 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one is CC1C(=O)N(CCCN2CCC3(CC3)[C@H](O)C2)CCN1c1cccc(OC(F)(F)F)c1.

What is the InChIKey of 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one?

The InChIKey is UJGZBLFVPAXGST-LRTDYKAYSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c1-16-20(30)27(10-3-9-26-11-8-21(6-7-21)19(29)15-26)12-13-28(16)17-4-2-5-18(14-17)31-22(23,24)25/h2,4-5,14,16,19,29H,3,6-13,15H2,1H3/t16?,19-/m1/s1.

What are the key properties of 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one?

1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one has a molecular weight of 441.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one is sourced from PubChem (CID 59159287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).