[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

C35H31F3N3NiO5- — CID 10259089

About [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (PubChem CID 10259089) has the molecular formula C35H31F3N3NiO5- and a molecular weight of 689.34 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

Molecular Properties

• Compound Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• PubChem CID: 10259089
• Molecular Formula: C35H31F3N3NiO5-
• Molecular Weight: 689.34 g/mol
• Exact Mass: 688.16
• IUPAC Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• SMILES: O=C(O)[C@@H](/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)[C@@H](O)c1ccc(OC(F)(F)F)cc1.[Ni]
• InChI: InChI=1S/C35H32F3N3O5.Ni/c36-35(37,38)46-26-19-17-25(18-20-26)32(42)31(34(44)45)40-30(24-12-5-2-6-13-24)27-14-7-8-15-28(27)39-33(43)29-16-9-21-41(29)22-23-10-3-1-4-11-23;/h1-8,10-15,17-20,29,31-32,42H,9,16,21-22H2,(H2,39,40,43,44,45);/p-1/t29-,31-,32-;/m0./s1
• InChIKey: ZALHGYRZDGGAPO-VUSKVTMVSA-M
• XLogP: 6.80
• TPSA: 113.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.34
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (CID 10259089) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

What is the SMILES notation for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The canonical SMILES for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is O=C(O)[C@@H](/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)[C@@H](O)c1ccc(OC(F)(F)F)cc1.[Ni].

What is the InChIKey of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The InChIKey is ZALHGYRZDGGAPO-VUSKVTMVSA-M. The full InChI is InChI=1S/C35H32F3N3O5.Ni/c36-35(37,38)46-26-19-17-25(18-20-26)32(42)31(34(44)45)40-30(24-12-5-2-6-13-24)27-14-7-8-15-28(27)39-33(43)29-16-9-21-41(29)22-23-10-3-1-4-11-23;/h1-8,10-15,17-20,29,31-32,42H,9,16,21-22H2,(H2,39,40,43,44,45);/p-1/t29-,31-,32-;/m0./s1.

What are the key properties of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel has a molecular weight of 689.34 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is sourced from PubChem (CID 10259089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).