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

C27H24F3N3O4 — CID 57410575

IUPAC1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C27H24F3N3O4/c1-4-19-11-14-21(32-31-19)33-23(17-9-12-20(13-10-17)37-27(28,29)30)22(25(35)26(33)36)24(34)18-7-5-16(6-8-18)15(2)3/h5-15,22-23H,4H2,1-3H3
InChIKeyWSITZAAMEYCFDT-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.22
Rot. Bonds7

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

1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 57410575) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is 1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID57410575
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C27H24F3N3O4/c1-4-19-11-14-21(32-31-19)33-23(17-9-12-20(13-10-17)37-27(28,29)30)22(25(35)26(33)36)24(34)18-7-5-16(6-8-18)15(2)3/h5-15,22-23H,4H2,1-3H3
InChIKeyWSITZAAMEYCFDT-UHFFFAOYSA-N
XLogP5.22
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

US20230348426, Example 300
CID 169319008
2,4-difluoro-N-{1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-4-yl}benzamide
CID 75528351
N-{1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-3-yl}-4-(trifluoromethyl)benzamide
CID 91887947
(3-Fluorophenyl)(4-(6-(4-methoxyphenyl)pyridazin-3-yl)piperazin-1-yl)methanone
CID 25836315
(2,6-Difluorophenyl)(4-(6-(4-methoxyphenyl)pyridazin-3-yl)piperazin-1-yl)methanone
CID 25836317
1-(3-fluoro-4-methylbenzoyl)-4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperazine
CID 75528112
3-fluoro-N-{1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-4-yl}-4-methylbenzamide
CID 75528359
4-ethyl-N-{1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-4-yl}benzamide
CID 75528330
N-[2-(Diethylamino)ethyl]-N-(2-{4-[6-(4-methoxyphenyl)pyridazin-3-YL]-1,4-diazepan-1-YL}-2-oxoethyl)benzamide
CID 46001354
N-[1-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-N-methyl-4-(trifluoromethoxy)benzamide;hydrochloride
CID 46204368
N-[1-[6-(4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-N-methyl-4-(trifluoromethoxy)benzamide
CID 46204369
N-[1-[6-(4-cyanophenyl)-4,5-dimethylpyridazin-3-yl]piperidin-4-yl]-N-methyl-4-(trifluoromethoxy)benzamide;hydrochloride
CID 46204671

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 57410575) is 1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of 1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is WSITZAAMEYCFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-4-19-11-14-21(32-31-19)33-23(17-9-12-20(13-10-17)37-27(28,29)30)22(25(35)26(33)36)24(34)18-7-5-16(6-8-18)15(2)3/h5-15,22-23H,4H2,1-3H3.
What are the key properties of 1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 511.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 57410575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).