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

C29H35F3N2O5 — CID 146970437

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

5-[2-(3-methoxypropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 146970437) has the molecular formula C29H35F3N2O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is 5-[2-(3-methoxypropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 5-[2-(3-methoxypropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 146970437
• Molecular Formula: C29H35F3N2O5
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: 5-[2-(3-methoxypropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: COCCCOc1ccccc1C1CNC(=O)CC12CCN(C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC2
• InChI: InChI=1S/C29H35F3N2O5/c1-37-17-8-18-39-24-12-7-6-11-22(24)23-20-33-25(35)19-27(23)13-15-34(16-14-27)26(36)28(38-2,29(30,31)32)21-9-4-3-5-10-21/h3-7,9-12,23H,8,13-20H2,1-2H3,(H,33,35)/t23?,28-/m1/s1
• InChIKey: AMHXPMJVGQVZEW-GBAZGAGXSA-N
• XLogP: 4.42
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[2-(3-methoxypropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one (CID 146970437) is 5-[2-(3-methoxypropoxy)phenyl]-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-(3-methoxypropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for 5-[2-(3-methoxypropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one is COCCCOc1ccccc1C1CNC(=O)CC12CCN(C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC2.

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

The InChIKey is AMHXPMJVGQVZEW-GBAZGAGXSA-N. The full InChI is InChI=1S/C29H35F3N2O5/c1-37-17-8-18-39-24-12-7-6-11-22(24)23-20-33-25(35)19-27(23)13-15-34(16-14-27)26(36)28(38-2,29(30,31)32)21-9-4-3-5-10-21/h3-7,9-12,23H,8,13-20H2,1-2H3,(H,33,35)/t23?,28-/m1/s1.

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

5-[2-(3-methoxypropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 548.60 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-methoxypropoxy)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 146970437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).