[2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel

C30H26Cl3F3N3NiO3- — CID 153418883

IUPAC[2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel
SMILESC[C@@]1(C(=O)[N-]c2ccc(Cl)cc2/C(=N/[C@H](CC(F)(F)F)C(=O)O)c2ccccc2)CCCN1Cc1ccc(Cl)c(Cl)c1.[Ni]
InChIInChI=1S/C30H27Cl3F3N3O3.Ni/c1-29(12-5-13-39(29)17-18-8-10-22(32)23(33)14-18)28(42)38-24-11-9-20(31)15-21(24)26(19-6-3-2-4-7-19)37-25(27(40)41)16-30(34,35)36;/h2-4,6-11,14-15,25H,5,12-13,16-17H2,1H3,(H2,37,38,40,41,42);/p-1/t25-,29+;/m1./s1
InChIKeyCZBXUOJIIAIXRF-JHFDCIAHSA-M
MW698.60 g/mol
LogP8.47
Rot. Bonds9

About [2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel

[2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel (PubChem CID 153418883) has the molecular formula C30H26Cl3F3N3NiO3- and a molecular weight of 698.60 g/mol. Its IUPAC name is [2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel.

Molecular Properties

Compound Name[2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel
PubChem CID153418883
Molecular FormulaC30H26Cl3F3N3NiO3-
Molecular Weight698.60 g/mol
Exact Mass696.04
IUPAC Name[2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel
SMILESC[C@@]1(C(=O)[N-]c2ccc(Cl)cc2/C(=N/[C@H](CC(F)(F)F)C(=O)O)c2ccccc2)CCCN1Cc1ccc(Cl)c(Cl)c1.[Ni]
InChIInChI=1S/C30H27Cl3F3N3O3.Ni/c1-29(12-5-13-39(29)17-18-8-10-22(32)23(33)14-18)28(42)38-24-11-9-20(31)15-21(24)26(19-6-3-2-4-7-19)37-25(27(40)41)16-30(34,35)36;/h2-4,6-11,14-15,25H,5,12-13,16-17H2,1H3,(H2,37,38,40,41,42);/p-1/t25-,29+;/m1./s1
InChIKeyCZBXUOJIIAIXRF-JHFDCIAHSA-M
XLogP8.47
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.60
LogP ≤ 58.47
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-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The IUPAC name of [2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel (CID 153418883) is [2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel.
What is the SMILES notation for [2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The canonical SMILES for [2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel is C[C@@]1(C(=O)[N-]c2ccc(Cl)cc2/C(=N/[C@H](CC(F)(F)F)C(=O)O)c2ccccc2)CCCN1Cc1ccc(Cl)c(Cl)c1.[Ni].
What is the InChIKey of [2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The InChIKey is CZBXUOJIIAIXRF-JHFDCIAHSA-M. The full InChI is InChI=1S/C30H27Cl3F3N3O3.Ni/c1-29(12-5-13-39(29)17-18-8-10-22(32)23(33)14-18)28(42)38-24-11-9-20(31)15-21(24)26(19-6-3-2-4-7-19)37-25(27(40)41)16-30(34,35)36;/h2-4,6-11,14-15,25H,5,12-13,16-17H2,1H3,(H2,37,38,40,41,42);/p-1/t25-,29+;/m1./s1.
What are the key properties of [2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
[2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel has a molecular weight of 698.60 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[(1R)-1-carboxy-3,3,3-trifluoropropyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2S)-1-[(3,4-dichlorophenyl)methyl]-2-methylpyrrolidine-2-carbonyl]azanide;nickel is sourced from PubChem (CID 153418883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).