4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C28H26F3N3O5 — CID 57410327

IUPAC4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C28H26F3N3O5/c1-15(2)17-5-7-19(8-6-17)25(35)23-24(18-9-11-20(12-10-18)39-28(29,30)31)34(27(37)26(23)36)21-13-14-22(33-32-21)38-16(3)4/h5-16,23-24H,1-4H3
InChIKeyANUBHOUIDGBXLO-UHFFFAOYSA-N
MW541.53 g/mol
LogP5.44
Rot. Bonds8

About 4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 57410327) has the molecular formula C28H26F3N3O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is 4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID57410327
Molecular FormulaC28H26F3N3O5
Molecular Weight541.53 g/mol
Exact Mass541.18
IUPAC Name4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C28H26F3N3O5/c1-15(2)17-5-7-19(8-6-17)25(35)23-24(18-9-11-20(12-10-18)39-28(29,30)31)34(27(37)26(23)36)21-13-14-22(33-32-21)38-16(3)4/h5-16,23-24H,1-4H3
InChIKeyANUBHOUIDGBXLO-UHFFFAOYSA-N
XLogP5.44
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-4-(4-methyl-benzoyl)-1-(6-methyl-pyridazin-3-yl)-5-(4-trifluoromethoxy-phenyl)-1,5-dihydro-pyrrol-2-one
CID 49855522
N-[4-(4-isopropyl-benzoyl)-1-(6-methyl-pyridazin-3-yl)-2-oxo-5(R)-(4-trifluoromethoxy-phenyl)-2,5-dihydro-1H-pyrrol-3-yl]-methanesulfonamide
CID 49856670
[3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl] acetate
CID 49858211
4-amino-1-(6-methylpyridazin-3-yl)-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 49858402
1-(6-Methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410328
1-(6-Phenylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410329
1-[6-(2-Methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410330
1-(6-Ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410454
1-(6-Methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410455
1-[6-(2-Methylpropyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410456
1-[6-(Morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410458
1-(6-Ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410575

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 57410327) is 4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is CC(C)Oc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of 4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is ANUBHOUIDGBXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O5/c1-15(2)17-5-7-19(8-6-17)25(35)23-24(18-9-11-20(12-10-18)39-28(29,30)31)34(27(37)26(23)36)21-13-14-22(33-32-21)38-16(3)4/h5-16,23-24H,1-4H3.
What are the key properties of 4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 541.53 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 57410327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).