2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione

C33H24F6N4O6 — CID 162232350

IUPAC2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione
SMILESCc1cc(C(F)(F)F)c(CN2C(=O)c3ccccc3C2=O)c(=O)[nH]1.Cc1cc(C(F)(F)F)c(CN2C(=O)c3ccccc3C2=O)c(=O)n1C
InChIInChI=1S/C17H13F3N2O3.C16H11F3N2O3/c1-9-7-13(17(18,19)20)12(14(23)21(9)2)8-22-15(24)10-5-3-4-6-11(10)16(22)25;1-8-6-12(16(17,18)19)11(13(22)20-8)7-21-14(23)9-4-2-3-5-10(9)15(21)24/h3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,20,22)
InChIKeyZVPFYGDJUAIGSE-UHFFFAOYSA-N
MW686.57 g/mol
LogP5.01
Rot. Bonds4

About 2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione

2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 162232350) has the molecular formula C33H24F6N4O6 and a molecular weight of 686.57 g/mol. Its IUPAC name is 2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione
PubChem CID162232350
Molecular FormulaC33H24F6N4O6
Molecular Weight686.57 g/mol
Exact Mass686.16
IUPAC Name2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione
SMILESCc1cc(C(F)(F)F)c(CN2C(=O)c3ccccc3C2=O)c(=O)[nH]1.Cc1cc(C(F)(F)F)c(CN2C(=O)c3ccccc3C2=O)c(=O)n1C
InChIInChI=1S/C17H13F3N2O3.C16H11F3N2O3/c1-9-7-13(17(18,19)20)12(14(23)21(9)2)8-22-15(24)10-5-3-4-6-11(10)16(22)25;1-8-6-12(16(17,18)19)11(13(22)20-8)7-21-14(23)9-4-2-3-5-10(9)15(21)24/h3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,20,22)
InChIKeyZVPFYGDJUAIGSE-UHFFFAOYSA-N
XLogP5.01
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

6-methyl-3,4-bis(trifluoromethyl)-1H-pyridin-2-one
CID 173379056
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 44668958
3-chloro-1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one
CID 164772432
2-[(2,3,5,6-tetrafluorophenyl)methyl]isoindole-1,3-dione
CID 126720986
6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 168584507
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one
CID 20767670
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
6-methyl-3-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 134658717
3-(aminomethylsulfonyl)-6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 90102378
2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane
CID 144826339
2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione
CID 55352381

Frequently Asked Questions

What is the IUPAC name of 2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione (CID 162232350) is 2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione is Cc1cc(C(F)(F)F)c(CN2C(=O)c3ccccc3C2=O)c(=O)[nH]1.Cc1cc(C(F)(F)F)c(CN2C(=O)c3ccccc3C2=O)c(=O)n1C.
What is the InChIKey of 2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is ZVPFYGDJUAIGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3.C16H11F3N2O3/c1-9-7-13(17(18,19)20)12(14(23)21(9)2)8-22-15(24)10-5-3-4-6-11(10)16(22)25;1-8-6-12(16(17,18)19)11(13(22)20-8)7-21-14(23)9-4-2-3-5-10(9)15(21)24/h3-7H,8H2,1-2H3;2-6H,7H2,1H3,(H,20,22).
What are the key properties of 2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione?
2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 686.57 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione;2-[[6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 162232350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).