2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H20F3N5O3 — CID 25354746

IUPAC2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)17-3-1-2-4-18(17)27-21(31)14-28-9-11-29(12-10-28)19-5-6-20(30(32)33)16-13-26-8-7-15(16)19/h1-8,13H,9-12,14H2,(H,27,31)
InChIKeyIWYMJXRRYLYNTR-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.92
Rot. Bonds5

About 2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 25354746) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID25354746
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)17-3-1-2-4-18(17)27-21(31)14-28-9-11-29(12-10-28)19-5-6-20(30(32)33)16-13-26-8-7-15(16)19/h1-8,13H,9-12,14H2,(H,27,31)
InChIKeyIWYMJXRRYLYNTR-UHFFFAOYSA-N
XLogP3.92
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42012098
N-[(2-chlorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42007580
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 25360806
N-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758
N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42007539
N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42010146
2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849496
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376638
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42931532
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 25354746) is 2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IWYMJXRRYLYNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)17-3-1-2-4-18(17)27-21(31)14-28-9-11-29(12-10-28)19-5-6-20(30(32)33)16-13-26-8-7-15(16)19/h1-8,13H,9-12,14H2,(H,27,31).
What are the key properties of 2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 459.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25354746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).