[2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel

C32H32ClF3N3NiO3- — CID 153418907

IUPAC[2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
SMILESCCN1CCC[C@]1(C)C(=O)[N-]c1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1cccc(C(F)(F)F)c1)c1ccccc1.[Ni]
InChIInChI=1S/C32H33ClF3N3O3.Ni/c1-3-39-16-8-15-31(39,2)30(42)38-27-14-13-24(33)19-26(27)29(22-10-5-4-6-11-22)37-25(20-28(40)41)18-21-9-7-12-23(17-21)32(34,35)36;/h4-7,9-14,17,19,25H,3,8,15-16,18,20H2,1-2H3,(H2,37,38,40,41,42);/p-1/t25-,31-;/m1./s1
InChIKeyBFJZQCNCZUSUKZ-SGXBNLSYSA-M
MW657.77 g/mol
LogP7.69
Rot. Bonds10

About [2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel

[2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (PubChem CID 153418907) has the molecular formula C32H32ClF3N3NiO3- and a molecular weight of 657.77 g/mol. Its IUPAC name is [2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.

Molecular Properties

Compound Name[2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
PubChem CID153418907
Molecular FormulaC32H32ClF3N3NiO3-
Molecular Weight657.77 g/mol
Exact Mass656.14
IUPAC Name[2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
SMILESCCN1CCC[C@]1(C)C(=O)[N-]c1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1cccc(C(F)(F)F)c1)c1ccccc1.[Ni]
InChIInChI=1S/C32H33ClF3N3O3.Ni/c1-3-39-16-8-15-31(39,2)30(42)38-27-14-13-24(33)19-26(27)29(22-10-5-4-6-11-22)37-25(20-28(40)41)18-21-9-7-12-23(17-21)32(34,35)36;/h4-7,9-14,17,19,25H,3,8,15-16,18,20H2,1-2H3,(H2,37,38,40,41,42);/p-1/t25-,31-;/m1./s1
InChIKeyBFJZQCNCZUSUKZ-SGXBNLSYSA-M
XLogP7.69
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The IUPAC name of [2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (CID 153418907) is [2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.
What is the SMILES notation for [2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The canonical SMILES for [2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel is CCN1CCC[C@]1(C)C(=O)[N-]c1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1cccc(C(F)(F)F)c1)c1ccccc1.[Ni].
What is the InChIKey of [2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The InChIKey is BFJZQCNCZUSUKZ-SGXBNLSYSA-M. The full InChI is InChI=1S/C32H33ClF3N3O3.Ni/c1-3-39-16-8-15-31(39,2)30(42)38-27-14-13-24(33)19-26(27)29(22-10-5-4-6-11-22)37-25(20-28(40)41)18-21-9-7-12-23(17-21)32(34,35)36;/h4-7,9-14,17,19,25H,3,8,15-16,18,20H2,1-2H3,(H2,37,38,40,41,42);/p-1/t25-,31-;/m1./s1.
What are the key properties of [2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
[2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel has a molecular weight of 657.77 g/mol, XLogP of 7.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[(2R)-1-carboxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel is sourced from PubChem (CID 153418907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).