N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide

C20H15F4N3O3 — CID 26842158

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCOc1cc(=O)n(-c2ccccc2C)nc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H15F4N3O3/c1-11-5-3-4-6-15(11)27-17(28)10-16(30-2)18(26-27)19(29)25-12-7-8-14(21)13(9-12)20(22,23)24/h3-10H,1-2H3,(H,25,29)
InChIKeyPDCZGWMSTRMOBS-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.96
Rot. Bonds4

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 26842158) has the molecular formula C20H15F4N3O3 and a molecular weight of 421.35 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID26842158
Molecular FormulaC20H15F4N3O3
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCOc1cc(=O)n(-c2ccccc2C)nc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H15F4N3O3/c1-11-5-3-4-6-15(11)27-17(28)10-16(30-2)18(26-27)19(29)25-12-7-8-14(21)13(9-12)20(22,23)24/h3-10H,1-2H3,(H,25,29)
InChIKeyPDCZGWMSTRMOBS-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide (CID 26842158) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide is COc1cc(=O)n(-c2ccccc2C)nc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is PDCZGWMSTRMOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3/c1-11-5-3-4-6-15(11)27-17(28)10-16(30-2)18(26-27)19(29)25-12-7-8-14(21)13(9-12)20(22,23)24/h3-10H,1-2H3,(H,25,29).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 421.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 26842158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).