5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)

C22H19F6N5O6 — CID 46238557

IUPAC5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(N2CCN(c3ccccn3)CC2)c2ncccc12
InChIInChI=1S/C18H17N5O2.2C2HF3O2/c24-23(25)15-6-7-16(18-14(15)4-3-9-20-18)21-10-12-22(13-11-21)17-5-1-2-8-19-17;2*3-2(4,5)1(6)7/h1-9H,10-13H2;2*(H,6,7)
InChIKeyXPACSDZSCBWMQV-UHFFFAOYSA-N
MW563.41 g/mol
LogP4.13
Rot. Bonds3

About 5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)

5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46238557) has the molecular formula C22H19F6N5O6 and a molecular weight of 563.41 g/mol. Its IUPAC name is 5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)
PubChem CID46238557
Molecular FormulaC22H19F6N5O6
Molecular Weight563.41 g/mol
Exact Mass563.12
IUPAC Name5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(N2CCN(c3ccccn3)CC2)c2ncccc12
InChIInChI=1S/C18H17N5O2.2C2HF3O2/c24-23(25)15-6-7-16(18-14(15)4-3-9-20-18)21-10-12-22(13-11-21)17-5-1-2-8-19-17;2*3-2(4,5)1(6)7/h1-9H,10-13H2;2*(H,6,7)
InChIKeyXPACSDZSCBWMQV-UHFFFAOYSA-N
XLogP4.13
TPSA150.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 46238560
5-nitro-8-piperidin-1-ylquinoline
CID 3124100
4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]phenol
CID 30746841
(3,4-dichlorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 2866417
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
N-cyclopentyl-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]propanamide
CID 133287702
N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide
CID 25332109
(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 31662357
4-(5-nitroquinolin-8-yl)piperazin-2-one
CID 46850818
5-nitroquinoline-8-carboxylic acid
CID 15405331
1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone
CID 42949561

Frequently Asked Questions

What is the IUPAC name of 5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid) (CID 46238557) is 5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(N2CCN(c3ccccn3)CC2)c2ncccc12.
What is the InChIKey of 5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XPACSDZSCBWMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2.2C2HF3O2/c24-23(25)15-6-7-16(18-14(15)4-3-9-20-18)21-10-12-22(13-11-21)17-5-1-2-8-19-17;2*3-2(4,5)1(6)7/h1-9H,10-13H2;2*(H,6,7).
What are the key properties of 5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)?
5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.41 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46238557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).