5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one

C28H33F3N2O4 — CID 150987874

About 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one

5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 150987874) has the molecular formula C28H33F3N2O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 150987874
• Molecular Formula: C28H33F3N2O4
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.24
• IUPAC Name: 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: CCCOc1ccccc1C1CNC(=O)CC12CCN(C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC2
• InChI: InChI=1S/C28H33F3N2O4/c1-3-17-37-23-12-8-7-11-21(23)22-19-32-24(34)18-26(22)13-15-33(16-14-26)25(35)27(36-2,28(29,30)31)20-9-5-4-6-10-20/h4-12,22H,3,13-19H2,1-2H3,(H,32,34)/t22?,27-/m1/s1
• InChIKey: LRLYEDBBHWMLTK-RZIURPKCSA-N
• XLogP: 4.79
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one (CID 150987874) is 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one is CCCOc1ccccc1C1CNC(=O)CC12CCN(C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC2.

What is the InChIKey of 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is LRLYEDBBHWMLTK-RZIURPKCSA-N. The full InChI is InChI=1S/C28H33F3N2O4/c1-3-17-37-23-12-8-7-11-21(23)22-19-32-24(34)18-26(22)13-15-33(16-14-26)25(35)27(36-2,28(29,30)31)20-9-5-4-6-10-20/h4-12,22H,3,13-19H2,1-2H3,(H,32,34)/t22?,27-/m1/s1.

What are the key properties of 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 518.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-propoxyphenyl)-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 150987874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).