4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione

C21H15F6IN4O3 — CID 87510574

IUPAC4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione
SMILESCc1cc(CN2NC(CC(F)(F)F)(C(F)(F)F)NC2=O)ccc1N1C(=O)c2cccc(I)c2C1=O
InChIInChI=1S/C21H15F6IN4O3/c1-10-7-11(8-31-18(35)29-19(30-31,21(25,26)27)9-20(22,23)24)5-6-14(10)32-16(33)12-3-2-4-13(28)15(12)17(32)34/h2-7,30H,8-9H2,1H3,(H,29,35)
InChIKeySJMARRCLZFMPJW-UHFFFAOYSA-N
MW612.27 g/mol
LogP4.64
Rot. Bonds4

About 4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione

4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione (PubChem CID 87510574) has the molecular formula C21H15F6IN4O3 and a molecular weight of 612.27 g/mol. Its IUPAC name is 4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione
PubChem CID87510574
Molecular FormulaC21H15F6IN4O3
Molecular Weight612.27 g/mol
Exact Mass612.01
IUPAC Name4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione
SMILESCc1cc(CN2NC(CC(F)(F)F)(C(F)(F)F)NC2=O)ccc1N1C(=O)c2cccc(I)c2C1=O
InChIInChI=1S/C21H15F6IN4O3/c1-10-7-11(8-31-18(35)29-19(30-31,21(25,26)27)9-20(22,23)24)5-6-14(10)32-16(33)12-3-2-4-13(28)15(12)17(32)34/h2-7,30H,8-9H2,1H3,(H,29,35)
InChIKeySJMARRCLZFMPJW-UHFFFAOYSA-N
XLogP4.64
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.27
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione (CID 87510574) is 4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione is Cc1cc(CN2NC(CC(F)(F)F)(C(F)(F)F)NC2=O)ccc1N1C(=O)c2cccc(I)c2C1=O.
What is the InChIKey of 4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione?
The InChIKey is SJMARRCLZFMPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6IN4O3/c1-10-7-11(8-31-18(35)29-19(30-31,21(25,26)27)9-20(22,23)24)5-6-14(10)32-16(33)12-3-2-4-13(28)15(12)17(32)34/h2-7,30H,8-9H2,1H3,(H,29,35).
What are the key properties of 4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione?
4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione has a molecular weight of 612.27 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 87510574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).