(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+)

C30H28F3N3NiO3 — CID 51032439

About (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+)

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+) (PubChem CID 51032439) has the molecular formula C30H28F3N3NiO3 and a molecular weight of 594.26 g/mol. Its IUPAC name is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+).

Molecular Properties

• Compound Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+)
• PubChem CID: 51032439
• Molecular Formula: C30H28F3N3NiO3
• Molecular Weight: 594.26 g/mol
• Exact Mass: 593.14
• IUPAC Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+)
• SMILES: O=C([O-])[C@H](CCC(F)(F)F)/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1.[Ni+2]
• InChI: InChI=1S/C30H30F3N3O3.Ni/c31-30(32,33)18-17-25(29(38)39)34-27(22-12-5-2-6-13-22)23-14-7-8-15-24(23)35-28(37)26-16-9-19-36(26)20-21-10-3-1-4-11-21;/h1-8,10-15,25-26H,9,16-20H2,(H,35,37)(H,38,39);/q;+2/p-2/b34-27+;/t25-,26-;/m0./s1
• InChIKey: GSBKWLYPJOAHMG-ZCETZBQZSA-L
• XLogP: 4.04
• TPSA: 91.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.26
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+)?

The IUPAC name of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+) (CID 51032439) is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+).

What is the SMILES notation for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+)?

The canonical SMILES for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+) is O=C([O-])[C@H](CCC(F)(F)F)/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1.[Ni+2].

What is the InChIKey of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+)?

The InChIKey is GSBKWLYPJOAHMG-ZCETZBQZSA-L. The full InChI is InChI=1S/C30H30F3N3O3.Ni/c31-30(32,33)18-17-25(29(38)39)34-27(22-12-5-2-6-13-22)23-14-7-8-15-24(23)35-28(37)26-16-9-19-36(26)20-21-10-3-1-4-11-21;/h1-8,10-15,25-26H,9,16-20H2,(H,35,37)(H,38,39);/q;+2/p-2/b34-27+;/t25-,26-;/m0./s1.

What are the key properties of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+)?

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+) has a molecular weight of 594.26 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5,5,5-trifluoropentanoate;nickel(2+) is sourced from PubChem (CID 51032439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).