N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C23H21F3N4O3 — CID 24504674

IUPACN,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1
InChIInChI=1S/C23H21F3N4O3/c1-14-12-19(31)20(28-30(14)18-7-5-4-6-17(18)23(24,25)26)22(33)29(3)13-15-8-10-16(11-9-15)21(32)27-2/h4-12H,13H2,1-3H3,(H,27,32)
InChIKeyJAEYOYQQLCOWFP-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.19
Rot. Bonds5

About N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 24504674) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID24504674
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC NameN,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1
InChIInChI=1S/C23H21F3N4O3/c1-14-12-19(31)20(28-30(14)18-7-5-4-6-17(18)23(24,25)26)22(33)29(3)13-15-8-10-16(11-9-15)21(32)27-2/h4-12H,13H2,1-3H3,(H,27,32)
InChIKeyJAEYOYQQLCOWFP-UHFFFAOYSA-N
XLogP3.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 24504674) is N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is CNC(=O)c1ccc(CN(C)C(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1.
What is the InChIKey of N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is JAEYOYQQLCOWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-14-12-19(31)20(28-30(14)18-7-5-4-6-17(18)23(24,25)26)22(33)29(3)13-15-8-10-16(11-9-15)21(32)27-2/h4-12H,13H2,1-3H3,(H,27,32).
What are the key properties of N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 24504674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).