5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one

C23H23F4N3O3 — CID 147408908

About 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one

5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one (PubChem CID 147408908) has the molecular formula C23H23F4N3O3 and a molecular weight of 465.45 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
• PubChem CID: 147408908
• Molecular Formula: C23H23F4N3O3
• Molecular Weight: 465.45 g/mol
• Exact Mass: 465.17
• IUPAC Name: 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one
• SMILES: O=C1NCC(c2ccc(F)cc2)C2(CCN(C(=O)[C@](O)(c3ccccc3)C(F)(F)F)CC2)N1
• InChI: InChI=1S/C23H23F4N3O3/c24-17-8-6-15(7-9-17)18-14-28-20(32)29-21(18)10-12-30(13-11-21)19(31)22(33,23(25,26)27)16-4-2-1-3-5-16/h1-9,18,33H,10-14H2,(H2,28,29,32)/t18?,22-/m1/s1
• InChIKey: DQFIZJOTALDPJH-LMNIDFBRSA-N
• XLogP: 3.03
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?

The IUPAC name of 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one (CID 147408908) is 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?

The canonical SMILES for 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one is O=C1NCC(c2ccc(F)cc2)C2(CCN(C(=O)[C@](O)(c3ccccc3)C(F)(F)F)CC2)N1.

What is the InChIKey of 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?

The InChIKey is DQFIZJOTALDPJH-LMNIDFBRSA-N. The full InChI is InChI=1S/C23H23F4N3O3/c24-17-8-6-15(7-9-17)18-14-28-20(32)29-21(18)10-12-30(13-11-21)19(31)22(33,23(25,26)27)16-4-2-1-3-5-16/h1-9,18,33H,10-14H2,(H2,28,29,32)/t18?,22-/m1/s1.

What are the key properties of 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one?

5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 465.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-9-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-1,3,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 147408908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).