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

C31H30ClF3N3NiO3- — CID 153418895

IUPAC[2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-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)c1cccc(C(F)(F)F)c1)c1ccccc1.[Ni]
InChIInChI=1S/C31H31ClF3N3O3.Ni/c1-3-38-16-8-15-30(38,2)29(41)37-25-14-13-23(32)18-24(25)28(20-9-5-4-6-10-20)36-26(19-27(39)40)21-11-7-12-22(17-21)31(33,34)35;/h4-7,9-14,17-18,26H,3,8,15-16,19H2,1-2H3,(H2,36,37,39,40,41);/p-1/t26-,30+;/m0./s1
InChIKeyAJKLPSFWEWJTOY-YXVWVZRUSA-M
MW643.74 g/mol
LogP7.82
Rot. Bonds9

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

[2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (PubChem CID 153418895) has the molecular formula C31H30ClF3N3NiO3- and a molecular weight of 643.74 g/mol. Its IUPAC name is [2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.

Molecular Properties

Compound Name[2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
PubChem CID153418895
Molecular FormulaC31H30ClF3N3NiO3-
Molecular Weight643.74 g/mol
Exact Mass642.13
IUPAC Name[2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-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)c1cccc(C(F)(F)F)c1)c1ccccc1.[Ni]
InChIInChI=1S/C31H31ClF3N3O3.Ni/c1-3-38-16-8-15-30(38,2)29(41)37-25-14-13-23(32)18-24(25)28(20-9-5-4-6-10-20)36-26(19-27(39)40)21-11-7-12-22(17-21)31(33,34)35;/h4-7,9-14,17-18,26H,3,8,15-16,19H2,1-2H3,(H2,36,37,39,40,41);/p-1/t26-,30+;/m0./s1
InChIKeyAJKLPSFWEWJTOY-YXVWVZRUSA-M
XLogP7.82
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 57.82
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-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The IUPAC name of [2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (CID 153418895) is [2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.
What is the SMILES notation for [2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The canonical SMILES for [2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-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)c1cccc(C(F)(F)F)c1)c1ccccc1.[Ni].
What is the InChIKey of [2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The InChIKey is AJKLPSFWEWJTOY-YXVWVZRUSA-M. The full InChI is InChI=1S/C31H31ClF3N3O3.Ni/c1-3-38-16-8-15-30(38,2)29(41)37-25-14-13-23(32)18-24(25)28(20-9-5-4-6-10-20)36-26(19-27(39)40)21-11-7-12-22(17-21)31(33,34)35;/h4-7,9-14,17-18,26H,3,8,15-16,19H2,1-2H3,(H2,36,37,39,40,41);/p-1/t26-,30+;/m0./s1.
What are the key properties of [2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
[2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel has a molecular weight of 643.74 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[(1S)-2-carboxy-1-[3-(trifluoromethyl)phenyl]ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel is sourced from PubChem (CID 153418895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).