(5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione

C27H23F4N3O3 — CID 167563079

About (5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione

(5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione (PubChem CID 167563079) has the molecular formula C27H23F4N3O3 and a molecular weight of 513.49 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione.

Molecular Properties

• Compound Name: (5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione
• PubChem CID: 167563079
• Molecular Formula: C27H23F4N3O3
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.17
• IUPAC Name: (5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione
• SMILES: C#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@]3(CCN(C(=O)C4CC4)C3)C2=O)c(F)c1
• InChI: InChI=1S/C27H23F4N3O3/c1-2-17-5-10-22(21(28)13-17)33-15-23(35)34(14-18-3-8-20(9-4-18)27(29,30)31)26(25(33)37)11-12-32(16-26)24(36)19-6-7-19/h1,3-5,8-10,13,19H,6-7,11-12,14-16H2/t26-/m0/s1
• InChIKey: DXMLQJQZRNGJFO-SANMLTNESA-N
• XLogP: 3.58
• TPSA: 60.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	3.58
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 (5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione?

The IUPAC name of (5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione (CID 167563079) is (5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione.

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

The canonical SMILES for (5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione is C#Cc1ccc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@]3(CCN(C(=O)C4CC4)C3)C2=O)c(F)c1.

What is the InChIKey of (5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione?

The InChIKey is DXMLQJQZRNGJFO-SANMLTNESA-N. The full InChI is InChI=1S/C27H23F4N3O3/c1-2-17-5-10-22(21(28)13-17)33-15-23(35)34(14-18-3-8-20(9-4-18)27(29,30)31)26(25(33)37)11-12-32(16-26)24(36)19-6-7-19/h1,3-5,8-10,13,19H,6-7,11-12,14-16H2/t26-/m0/s1.

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

(5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione has a molecular weight of 513.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione is sourced from PubChem (CID 167563079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).