[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

C32H28F8N3NiO4- — CID 10101443

About [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (PubChem CID 10101443) has the molecular formula C32H28F8N3NiO4- and a molecular weight of 729.27 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

Molecular Properties

• Compound Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• PubChem CID: 10101443
• Molecular Formula: C32H28F8N3NiO4-
• Molecular Weight: 729.27 g/mol
• Exact Mass: 728.13
• IUPAC Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• SMILES: O=C(O)[C@@H](/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)F.[Ni]
• InChI: InChI=1S/C32H29F8N3O4.Ni/c33-29(34)31(37,38)32(39,40)30(35,36)26(44)25(28(46)47)42-24(20-12-5-2-6-13-20)21-14-7-8-15-22(21)41-27(45)23-16-9-17-43(23)18-19-10-3-1-4-11-19;/h1-8,10-15,23,25-26,29,44H,9,16-18H2,(H2,41,42,45,46,47);/p-1/t23-,25-,26+;/m0./s1
• InChIKey: SMPHJNIWVYTIGQ-XKVNIVOBSA-M
• XLogP: 6.70
• TPSA: 104.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.27
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (CID 10101443) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

What is the SMILES notation for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The canonical SMILES for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is O=C(O)[C@@H](/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)F.[Ni].

What is the InChIKey of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The InChIKey is SMPHJNIWVYTIGQ-XKVNIVOBSA-M. The full InChI is InChI=1S/C32H29F8N3O4.Ni/c33-29(34)31(37,38)32(39,40)30(35,36)26(44)25(28(46)47)42-24(20-12-5-2-6-13-20)21-14-7-8-15-22(21)41-27(45)23-16-9-17-43(23)18-19-10-3-1-4-11-19;/h1-8,10-15,23,25-26,29,44H,9,16-18H2,(H2,41,42,45,46,47);/p-1/t23-,25-,26+;/m0./s1.

What are the key properties of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel has a molecular weight of 729.27 g/mol, XLogP of 6.70, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is sourced from PubChem (CID 10101443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).