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

C23H22FN5O4 — CID 121071300

IUPAC1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1
InChIInChI=1S/C23H22FN5O4/c1-33-21-13-18(29(31)32)8-9-20(21)25-23(30)16-3-2-12-28(14-16)22-11-10-19(26-27-22)15-4-6-17(24)7-5-15/h4-11,13,16H,2-3,12,14H2,1H3,(H,25,30)
InChIKeyNHSFQRWWZVNAAO-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.05
Rot. Bonds6

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

1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide (PubChem CID 121071300) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide
PubChem CID121071300
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1
InChIInChI=1S/C23H22FN5O4/c1-33-21-13-18(29(31)32)8-9-20(21)25-23(30)16-3-2-12-28(14-16)22-11-10-19(26-27-22)15-4-6-17(24)7-5-15/h4-11,13,16H,2-3,12,14H2,1H3,(H,25,30)
InChIKeyNHSFQRWWZVNAAO-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

N-(2-methoxy-5-nitrophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118520
N-(2-cyanophenyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121071274
(3S)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]-N-(3-nitrophenyl)piperidine-3-carboxamide
CID 30354623
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 30866322
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 30866325
N-[(2,4-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025038
N-(2,4-difluorophenyl)-1-(6-pyridin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070816
1-(6-imidazol-1-ylpyridazin-3-yl)-N-(2-methoxy-5-nitrophenyl)piperidine-3-carboxamide
CID 90514827
(3R)-N-(4-nitrophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30866078
(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-pyridin-4-ylpiperidine-3-carboxamide
CID 30353337
(3R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 30353811
N-(2-cyano-4-nitrophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071084

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide (CID 121071300) is 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1.
What is the InChIKey of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is NHSFQRWWZVNAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-33-21-13-18(29(31)32)8-9-20(21)25-23(30)16-3-2-12-28(14-16)22-11-10-19(26-27-22)15-4-6-17(24)7-5-15/h4-11,13,16H,2-3,12,14H2,1H3,(H,25,30).
What are the key properties of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide?
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)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 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 121071300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).