4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide

C22H20F3N3O3 — CID 16885725

IUPAC4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H20F3N3O3/c1-15-4-6-16(7-5-15)19-12-13-21(30)28(27-19)14-2-3-20(29)26-17-8-10-18(11-9-17)31-22(23,24)25/h4-13H,2-3,14H2,1H3,(H,26,29)
InChIKeyZJXNDJQHKNSLJO-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.54
Rot. Bonds7

About 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide

4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide (PubChem CID 16885725) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide
PubChem CID16885725
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H20F3N3O3/c1-15-4-6-16(7-5-15)19-12-13-21(30)28(27-19)14-2-3-20(29)26-17-8-10-18(11-9-17)31-22(23,24)25/h4-13H,2-3,14H2,1H3,(H,26,29)
InChIKeyZJXNDJQHKNSLJO-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide (CID 16885725) is 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide is Cc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is ZJXNDJQHKNSLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-15-4-6-16(7-5-15)19-12-13-21(30)28(27-19)14-2-3-20(29)26-17-8-10-18(11-9-17)31-22(23,24)25/h4-13H,2-3,14H2,1H3,(H,26,29).
What are the key properties of 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide?
4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 431.41 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 16885725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).