(5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione

C27H24F4N2O3 — CID 167617846

About (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione

(5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione (PubChem CID 167617846) has the molecular formula C27H24F4N2O3 and a molecular weight of 500.49 g/mol. Its IUPAC name is (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione.

Molecular Properties

• Compound Name: (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
• PubChem CID: 167617846
• Molecular Formula: C27H24F4N2O3
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.17
• IUPAC Name: (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
• SMILES: C#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@@]3(CCC(C(=O)CC)C3)C2=O)c(F)c1
• InChI: InChI=1S/C27H24F4N2O3/c1-3-17-7-10-22(21(28)13-17)32-16-24(35)33(15-18-5-8-20(9-6-18)27(29,30)31)26(25(32)36)12-11-19(14-26)23(34)4-2/h1,5-10,13,19H,4,11-12,14-16H2,2H3/t19?,26-/m1/s1
• InChIKey: LZULPEBBRJCZHZ-COTLDPOVSA-N
• XLogP: 4.72
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione?

The IUPAC name of (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione (CID 167617846) is (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione.

What is the SMILES notation for (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione?

The canonical SMILES for (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione is C#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@@]3(CCC(C(=O)CC)C3)C2=O)c(F)c1.

What is the InChIKey of (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione?

The InChIKey is LZULPEBBRJCZHZ-COTLDPOVSA-N. The full InChI is InChI=1S/C27H24F4N2O3/c1-3-17-7-10-22(21(28)13-17)32-16-24(35)33(15-18-5-8-20(9-6-18)27(29,30)31)26(25(32)36)12-11-19(14-26)23(34)4-2/h1,5-10,13,19H,4,11-12,14-16H2,2H3/t19?,26-/m1/s1.

What are the key properties of (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione?

(5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione has a molecular weight of 500.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione is sourced from PubChem (CID 167617846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).