N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide

C22H19F4N3O3 — CID 16885097

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C22H19F4N3O3/c1-32-16-7-4-14(5-8-16)19-10-11-21(31)29(28-19)12-2-3-20(30)27-15-6-9-18(23)17(13-15)22(24,25)26/h4-11,13H,2-3,12H2,1H3,(H,27,30)
InChIKeyBGILJLTUFIERRG-UHFFFAOYSA-N
MW449.40 g/mol
LogP4.50
Rot. Bonds7

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide (PubChem CID 16885097) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
PubChem CID16885097
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C22H19F4N3O3/c1-32-16-7-4-14(5-8-16)19-10-11-21(31)29(28-19)12-2-3-20(30)27-15-6-9-18(23)17(13-15)22(24,25)26/h4-11,13H,2-3,12H2,1H3,(H,27,30)
InChIKeyBGILJLTUFIERRG-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
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-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide (CID 16885097) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide is COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The InChIKey is BGILJLTUFIERRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c1-32-16-7-4-14(5-8-16)19-10-11-21(31)29(28-19)12-2-3-20(30)27-15-6-9-18(23)17(13-15)22(24,25)26/h4-11,13H,2-3,12H2,1H3,(H,27,30).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide has a molecular weight of 449.40 g/mol, XLogP of 4.50, 7 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-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide is sourced from PubChem (CID 16885097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).