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

C32H32ClF3N3NiO3- — CID 153419009

IUPAC[2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-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[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)c1ccccc1.[Ni]
InChIInChI=1S/C32H33ClF3N3O3.Ni/c1-3-39-17-7-16-31(39,2)30(42)38-27-15-14-25(33)19-26(27)28(22-8-5-4-6-9-22)37-20-23(29(40)41)18-21-10-12-24(13-11-21)32(34,35)36;/h4-6,8-15,19,23H,3,7,16-18,20H2,1-2H3,(H2,37,38,40,41,42);/p-1/t23-,31+;/m0./s1
InChIKeyROWBVONQBLHLQK-GWXWNRNBSA-M
MW657.77 g/mol
LogP7.54
Rot. Bonds10

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

[2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (PubChem CID 153419009) has the molecular formula C32H32ClF3N3NiO3- and a molecular weight of 657.77 g/mol. Its IUPAC name is [2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.

Molecular Properties

Compound Name[2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
PubChem CID153419009
Molecular FormulaC32H32ClF3N3NiO3-
Molecular Weight657.77 g/mol
Exact Mass656.14
IUPAC Name[2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-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[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)c1ccccc1.[Ni]
InChIInChI=1S/C32H33ClF3N3O3.Ni/c1-3-39-17-7-16-31(39,2)30(42)38-27-15-14-25(33)19-26(27)28(22-8-5-4-6-9-22)37-20-23(29(40)41)18-21-10-12-24(13-11-21)32(34,35)36;/h4-6,8-15,19,23H,3,7,16-18,20H2,1-2H3,(H2,37,38,40,41,42);/p-1/t23-,31+;/m0./s1
InChIKeyROWBVONQBLHLQK-GWXWNRNBSA-M
XLogP7.54
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 ≤ 57.54
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-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The IUPAC name of [2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (CID 153419009) is [2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.
What is the SMILES notation for [2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The canonical SMILES for [2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-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[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)c1ccccc1.[Ni].
What is the InChIKey of [2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The InChIKey is ROWBVONQBLHLQK-GWXWNRNBSA-M. The full InChI is InChI=1S/C32H33ClF3N3O3.Ni/c1-3-39-17-7-16-31(39,2)30(42)38-27-15-14-25(33)19-26(27)28(22-8-5-4-6-9-22)37-20-23(29(40)41)18-21-10-12-24(13-11-21)32(34,35)36;/h4-6,8-15,19,23H,3,7,16-18,20H2,1-2H3,(H2,37,38,40,41,42);/p-1/t23-,31+;/m0./s1.
What are the key properties of [2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
[2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel has a molecular weight of 657.77 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[(2S)-2-carboxy-3-[4-(trifluoromethyl)phenyl]propyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel is sourced from PubChem (CID 153419009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).