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

C25H27FN4O3 — CID 121072127

IUPAC1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(OCCNC(=O)C2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)cc1
InChIInChI=1S/C25H27FN4O3/c1-32-21-6-8-22(9-7-21)33-17-14-27-25(31)19-12-15-30(16-13-19)24-11-10-23(28-29-24)18-2-4-20(26)5-3-18/h2-11,19H,12-17H2,1H3,(H,27,31)
InChIKeyITNMYDBVNREFAS-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.70
Rot. Bonds8

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

1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 121072127) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide
PubChem CID121072127
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(OCCNC(=O)C2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)cc1
InChIInChI=1S/C25H27FN4O3/c1-32-21-6-8-22(9-7-21)33-17-14-27-25(31)19-12-15-30(16-13-19)24-11-10-23(28-29-24)18-2-4-20(26)5-3-18/h2-11,19H,12-17H2,1H3,(H,27,31)
InChIKeyITNMYDBVNREFAS-UHFFFAOYSA-N
XLogP3.70
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 51691180
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide
CID 121072176
1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 121071116
N-[(2,4-dimethoxyphenyl)methyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 51691200
1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 30361211
1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 30362082
N-[2-(4-methylphenoxy)ethyl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118974
N-cyclopentyl-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30361225
N-[(2-chlorophenyl)methyl]-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30361507
N-(4-methoxyphenyl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025290
N-[(4-chlorophenyl)methyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30362689
N-(3-ethoxypropyl)-1-[6-(4-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53005507

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide (CID 121072127) is 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide is COc1ccc(OCCNC(=O)C2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)cc1.
What is the InChIKey of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide?
The InChIKey is ITNMYDBVNREFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-32-21-6-8-22(9-7-21)33-17-14-27-25(31)19-12-15-30(16-13-19)24-11-10-23(28-29-24)18-2-4-20(26)5-3-18/h2-11,19H,12-17H2,1H3,(H,27,31).
What are the key properties of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide?
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(4-methoxyphenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 121072127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).