(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+)

C33H33F2N3NiO3 — CID 175787058

About (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+)

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+) (PubChem CID 175787058) has the molecular formula C33H33F2N3NiO3 and a molecular weight of 616.33 g/mol. Its IUPAC name is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+).

Molecular Properties

• Compound Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+)
• PubChem CID: 175787058
• Molecular Formula: C33H33F2N3NiO3
• Molecular Weight: 616.33 g/mol
• Exact Mass: 615.18
• IUPAC Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+)
• SMILES: O=C([O-])[C@@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1)C1CCC(F)(F)CC1.[Ni+2]
• InChI: InChI=1S/C33H35F2N3O3.Ni/c34-33(35)19-17-25(18-20-33)30(32(40)41)37-29(24-12-5-2-6-13-24)26-14-7-8-15-27(26)36-31(39)28-16-9-21-38(28)22-23-10-3-1-4-11-23;/h1-8,10-15,25,28,30H,9,16-22H2,(H,36,39)(H,40,41);/q;+2/p-2/b37-29+;/t28-,30-;/m0./s1
• InChIKey: MPGCYPNIQVAQSF-WTLKQJCOSA-L
• XLogP: 4.52
• TPSA: 91.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.33
LogP ≤ 5	4.52
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]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+)?

The IUPAC name of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+) (CID 175787058) is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+).

What is the SMILES notation for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+)?

The canonical SMILES for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+) is O=C([O-])[C@@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1)C1CCC(F)(F)CC1.[Ni+2].

What is the InChIKey of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+)?

The InChIKey is MPGCYPNIQVAQSF-WTLKQJCOSA-L. The full InChI is InChI=1S/C33H35F2N3O3.Ni/c34-33(35)19-17-25(18-20-33)30(32(40)41)37-29(24-12-5-2-6-13-24)26-14-7-8-15-27(26)36-31(39)28-16-9-21-38(28)22-23-10-3-1-4-11-23;/h1-8,10-15,25,28,30H,9,16-22H2,(H,36,39)(H,40,41);/q;+2/p-2/b37-29+;/t28-,30-;/m0./s1.

What are the key properties of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+)?

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+) has a molecular weight of 616.33 g/mol, XLogP of 4.52, 9 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]-2-(4,4-difluorocyclohexyl)acetate;nickel(2+) is sourced from PubChem (CID 175787058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).