N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel

C24H21ClF3N4NiO- — CID 163228923

About N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel (PubChem CID 163228923) has the molecular formula C24H21ClF3N4NiO- and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel
• PubChem CID: 163228923
• Molecular Formula: C24H21ClF3N4NiO-
• Molecular Weight: 532.60 g/mol
• Exact Mass: 531.07
• IUPAC Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel
• SMILES: [H]/N=C(/C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1[c-]cccc1.[Ni]
• InChI: InChI=1S/C24H21ClF3N4O.Ni/c25-15-9-10-19-18(11-15)20(13-21(32-19)24(26,27)28)30-16-7-4-8-17(12-16)31-23(33)22(29)14-5-2-1-3-6-14;/h1-3,5,9-11,13,16-17,29H,4,7-8,12H2,(H,30,32)(H,31,33);/q-1;/b29-22+;/t16-,17+;/m0./s1
• InChIKey: HGXCLESYQZEFFQ-SBLOGSCLSA-N
• XLogP: 5.61
• TPSA: 77.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel?

The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel (CID 163228923) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel.

What is the SMILES notation for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel?

The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel is [H]/N=C(/C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1[c-]cccc1.[Ni].

What is the InChIKey of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel?

The InChIKey is HGXCLESYQZEFFQ-SBLOGSCLSA-N. The full InChI is InChI=1S/C24H21ClF3N4O.Ni/c25-15-9-10-19-18(11-15)20(13-21(32-19)24(26,27)28)30-16-7-4-8-17(12-16)31-23(33)22(29)14-5-2-1-3-6-14;/h1-3,5,9-11,13,16-17,29H,4,7-8,12H2,(H,30,32)(H,31,33);/q-1;/b29-22+;/t16-,17+;/m0./s1.

What are the key properties of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel?

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel has a molecular weight of 532.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide;nickel is sourced from PubChem (CID 163228923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).