N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C22H19F4N3O3 — CID 42571902

IUPACN-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCCOc2ccccc2F)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F4N3O3/c1-14-12-18(30)20(28-29(14)16-7-4-6-15(13-16)22(24,25)26)21(31)27-10-5-11-32-19-9-3-2-8-17(19)23/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,27,31)
InChIKeyZIBZVLZZGVIRLM-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.90
Rot. Bonds7

About N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 42571902) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID42571902
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC NameN-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCCOc2ccccc2F)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F4N3O3/c1-14-12-18(30)20(28-29(14)16-7-4-6-15(13-16)22(24,25)26)21(31)27-10-5-11-32-19-9-3-2-8-17(19)23/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,27,31)
InChIKeyZIBZVLZZGVIRLM-UHFFFAOYSA-N
XLogP3.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78821543
6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 41365851
6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 32628634
N-(2-fluorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27825520
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
6-methyl-4-oxo-N-[2-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27298636
N-cyclohexyl-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 9071191
N-(2-chlorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27824744
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29240004
N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 120652808
N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55395584
N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27333005

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 42571902) is N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCCCOc2ccccc2F)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is ZIBZVLZZGVIRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c1-14-12-18(30)20(28-29(14)16-7-4-6-15(13-16)22(24,25)26)21(31)27-10-5-11-32-19-9-3-2-8-17(19)23/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,27,31).
What are the key properties of N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 449.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 42571902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).