nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid

C13H21F3N3NiO3+ — CID 172626091

IUPACnickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NCCCC[CH-]C(F)(F)F)CC1.[Ni+2]
InChIInChI=1S/C13H21F3N3O3.Ni/c14-13(15,16)4-2-1-3-5-17-12(22)19-8-6-18(7-9-19)10-11(20)21;/h4H,1-3,5-10H2,(H,17,22)(H,20,21);/q-1;+2
InChIKeyZMGMBIXDCJLQGR-UHFFFAOYSA-N
MW383.02 g/mol
LogP1.33
Rot. Bonds7

About nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid

nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid (PubChem CID 172626091) has the molecular formula C13H21F3N3NiO3+ and a molecular weight of 383.02 g/mol. Its IUPAC name is nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Namenickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid
PubChem CID172626091
Molecular FormulaC13H21F3N3NiO3+
Molecular Weight383.02 g/mol
Exact Mass382.09
IUPAC Namenickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NCCCC[CH-]C(F)(F)F)CC1.[Ni+2]
InChIInChI=1S/C13H21F3N3O3.Ni/c14-13(15,16)4-2-1-3-5-17-12(22)19-8-6-18(7-9-19)10-11(20)21;/h4H,1-3,5-10H2,(H,17,22)(H,20,21);/q-1;+2
InChIKeyZMGMBIXDCJLQGR-UHFFFAOYSA-N
XLogP1.33
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.02
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid?
The IUPAC name of nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid (CID 172626091) is nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid?
The canonical SMILES for nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)NCCCC[CH-]C(F)(F)F)CC1.[Ni+2].
What is the InChIKey of nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid?
The InChIKey is ZMGMBIXDCJLQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N3O3.Ni/c14-13(15,16)4-2-1-3-5-17-12(22)19-8-6-18(7-9-19)10-11(20)21;/h4H,1-3,5-10H2,(H,17,22)(H,20,21);/q-1;+2.
What are the key properties of nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid?
nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid has a molecular weight of 383.02 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);2-[4-(6,6,6-trifluorohexylcarbamoyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 172626091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).