einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion

C21H17EsF4N4O3- — CID 157184734

About einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion

einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion (PubChem CID 157184734) has the molecular formula C21H17EsF4N4O3- and a molecular weight of 701.38 g/mol. Its IUPAC name is einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion.

Molecular Properties

• Compound Name: einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion
• PubChem CID: 157184734
• Molecular Formula: C21H17EsF4N4O3-
• Molecular Weight: 701.38 g/mol
• Exact Mass: 701.21
• IUPAC Name: einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)C(C)n2cnc3c(F)cccc32)cc1C(F)(F)F.[Es].[N-]=O
• InChI: InChI=1S/C21H17F4N3O2.Es.NO/c1-12(28-11-27-19-15(22)5-4-6-17(19)28)20(2,30)18(29)10-13-7-8-16(26-3)14(9-13)21(23,24)25;;1-2/h4-9,11-12,30H,10H2,1-2H3;;/q;;-1/t12?,20-;;/m0../s1
• InChIKey: SVLBLZCNRLHKPE-SLMHEHFSSA-N
• XLogP: 5.19
• TPSA: 98.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.38
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion?

The IUPAC name of einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion (CID 157184734) is einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion.

What is the SMILES notation for einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion?

The canonical SMILES for einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)C(C)n2cnc3c(F)cccc32)cc1C(F)(F)F.[Es].[N-]=O.

What is the InChIKey of einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion?

The InChIKey is SVLBLZCNRLHKPE-SLMHEHFSSA-N. The full InChI is InChI=1S/C21H17F4N3O2.Es.NO/c1-12(28-11-27-19-15(22)5-4-6-17(19)28)20(2,30)18(29)10-13-7-8-16(26-3)14(9-13)21(23,24)25;;1-2/h4-9,11-12,30H,10H2,1-2H3;;/q;;-1/t12?,20-;;/m0../s1.

What are the key properties of einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion?

einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion has a molecular weight of 701.38 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for einsteinium;(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one;nitroxyl anion is sourced from PubChem (CID 157184734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).