N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide

C23H22FN5O4 — CID 121070559

IUPACN-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(N2CCCC(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)C2)nn1
InChIInChI=1S/C23H22FN5O4/c1-33-21-7-3-2-6-17(21)19-10-11-22(27-26-19)28-12-4-5-15(14-28)23(30)25-16-8-9-18(24)20(13-16)29(31)32/h2-3,6-11,13,15H,4-5,12,14H2,1H3,(H,25,30)
InChIKeyQXRXFILCDISKEY-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.05
Rot. Bonds6

About N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide

N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 121070559) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID121070559
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC NameN-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(N2CCCC(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)C2)nn1
InChIInChI=1S/C23H22FN5O4/c1-33-21-7-3-2-6-17(21)19-10-11-22(27-26-19)28-12-4-5-15(14-28)23(30)25-16-8-9-18(24)20(13-16)29(31)32/h2-3,6-11,13,15H,4-5,12,14H2,1H3,(H,25,30)
InChIKeyQXRXFILCDISKEY-UHFFFAOYSA-N
XLogP4.05
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide
CID 30354623
N-(5-chloro-2-methoxyphenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070569
1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 121070532
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30363210
N-(3,4-dimethoxyphenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30363123
1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-1H-pyridazin-3-yl)phenyl]piperidine-3-carboxamide
CID 71805015
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide
CID 121071300
N-(2-methoxyphenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070660
N-(5-chloro-2-methoxyphenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070721
(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866078
(3S)-N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30351026
N-(3,4-dimethoxyphenyl)-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025140

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide (CID 121070559) is N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide is COc1ccccc1-c1ccc(N2CCCC(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)C2)nn1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is QXRXFILCDISKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-33-21-7-3-2-6-17(21)19-10-11-22(27-26-19)28-12-4-5-15(14-28)23(30)25-16-8-9-18(24)20(13-16)29(31)32/h2-3,6-11,13,15H,4-5,12,14H2,1H3,(H,25,30).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 451.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 121070559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).