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

C22H20F3N3O3 — CID 16885271

IUPAC4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCOc1cccc(-c2ccc(=O)n(CCCC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C22H20F3N3O3/c1-31-18-8-2-5-15(13-18)19-10-11-21(30)28(27-19)12-4-9-20(29)26-17-7-3-6-16(14-17)22(23,24)25/h2-3,5-8,10-11,13-14H,4,9,12H2,1H3,(H,26,29)
InChIKeyZLQYDSDFDBLVLO-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.36
Rot. Bonds7

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

4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 16885271) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID16885271
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCOc1cccc(-c2ccc(=O)n(CCCC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C22H20F3N3O3/c1-31-18-8-2-5-15(13-18)19-10-11-21(30)28(27-19)12-4-9-20(29)26-17-7-3-6-16(14-17)22(23,24)25/h2-3,5-8,10-11,13-14H,4,9,12H2,1H3,(H,26,29)
InChIKeyZLQYDSDFDBLVLO-UHFFFAOYSA-N
XLogP4.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (CID 16885271) is 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is COc1cccc(-c2ccc(=O)n(CCCC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is ZLQYDSDFDBLVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-31-18-8-2-5-15(13-18)19-10-11-21(30)28(27-19)12-4-9-20(29)26-17-7-3-6-16(14-17)22(23,24)25/h2-3,5-8,10-11,13-14H,4,9,12H2,1H3,(H,26,29).
What are the key properties of 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 431.41 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 16885271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).