5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C37H18F12N4O5 — CID 164812959

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2nnc(-c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c(C(F)(F)F)c3)o2)cc1C(F)(F)F
InChIInChI=1S/C37H18F12N4O5/c1-15-3-4-16(11-24(15)34(38,39)40)27-50-51-28(58-27)17-5-10-26(25(12-17)35(41,42)43)53-31(56)21-9-7-19(14-23(21)32(53)57)33(36(44,45)46,37(47,48)49)18-6-8-20-22(13-18)30(55)52(2)29(20)54/h3-14H,1-2H3
InChIKeyHKAVINPFZYTYHG-UHFFFAOYSA-N
MW826.55 g/mol
LogP9.19
Rot. Bonds5

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 164812959) has the molecular formula C37H18F12N4O5 and a molecular weight of 826.55 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID164812959
Molecular FormulaC37H18F12N4O5
Molecular Weight826.55 g/mol
Exact Mass826.11
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2nnc(-c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c(C(F)(F)F)c3)o2)cc1C(F)(F)F
InChIInChI=1S/C37H18F12N4O5/c1-15-3-4-16(11-24(15)34(38,39)40)27-50-51-28(58-27)17-5-10-26(25(12-17)35(41,42)43)53-31(56)21-9-7-19(14-23(21)32(53)57)33(36(44,45)46,37(47,48)49)18-6-8-20-22(13-18)30(55)52(2)29(20)54/h3-14H,1-2H3
InChIKeyHKAVINPFZYTYHG-UHFFFAOYSA-N
XLogP9.19
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.55
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 164812959) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(-c2nnc(-c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c(C(F)(F)F)c3)o2)cc1C(F)(F)F.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is HKAVINPFZYTYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18F12N4O5/c1-15-3-4-16(11-24(15)34(38,39)40)27-50-51-28(58-27)17-5-10-26(25(12-17)35(41,42)43)53-31(56)21-9-7-19(14-23(21)32(53)57)33(36(44,45)46,37(47,48)49)18-6-8-20-22(13-18)30(55)52(2)29(20)54/h3-14H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 826.55 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 164812959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).