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

C21H17ClF3N3O2 — CID 16884649

IUPAC4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCn1nc(-c2ccc(Cl)cc2)ccc1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N3O2/c22-16-8-6-14(7-9-16)18-10-11-20(30)28(27-18)12-2-5-19(29)26-17-4-1-3-15(13-17)21(23,24)25/h1,3-4,6-11,13H,2,5,12H2,(H,26,29)
InChIKeyVZBUKLYONGETJD-UHFFFAOYSA-N
MW435.83 g/mol
LogP5.00
Rot. Bonds6

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

4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 16884649) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID16884649
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCn1nc(-c2ccc(Cl)cc2)ccc1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N3O2/c22-16-8-6-14(7-9-16)18-10-11-20(30)28(27-18)12-2-5-19(29)26-17-4-1-3-15(13-17)21(23,24)25/h1,3-4,6-11,13H,2,5,12H2,(H,26,29)
InChIKeyVZBUKLYONGETJD-UHFFFAOYSA-N
XLogP5.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (CID 16884649) is 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is O=C(CCCn1nc(-c2ccc(Cl)cc2)ccc1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is VZBUKLYONGETJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c22-16-8-6-14(7-9-16)18-10-11-20(30)28(27-18)12-2-5-19(29)26-17-4-1-3-15(13-17)21(23,24)25/h1,3-4,6-11,13H,2,5,12H2,(H,26,29).
What are the key properties of 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 435.83 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 16884649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).