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

C35H18F12N2O4 — CID 20578093

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C35H18F12N2O4/c1-15-3-7-19(25(11-15)32(36,37)38)20-10-6-18(14-26(20)33(39,40)41)49-29(52)22-9-5-17(13-24(22)30(49)53)31(34(42,43)44,35(45,46)47)16-4-8-21-23(12-16)28(51)48(2)27(21)50/h3-14H,1-2H3
InChIKeySWWXQTGEEBYLOP-UHFFFAOYSA-N
MW758.51 g/mol
LogP9.14
Rot. Bonds4

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(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-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 20578093) has the molecular formula C35H18F12N2O4 and a molecular weight of 758.51 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(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-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID20578093
Molecular FormulaC35H18F12N2O4
Molecular Weight758.51 g/mol
Exact Mass758.11
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C35H18F12N2O4/c1-15-3-7-19(25(11-15)32(36,37)38)20-10-6-18(14-26(20)33(39,40)41)49-29(52)22-9-5-17(13-24(22)30(49)53)31(34(42,43)44,35(45,46)47)16-4-8-21-23(12-16)28(51)48(2)27(21)50/h3-14H,1-2H3
InChIKeySWWXQTGEEBYLOP-UHFFFAOYSA-N
XLogP9.14
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.51
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(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-[4-methyl-2-(trifluoromethyl)phenyl]-3-(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-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 20578093) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(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-[4-methyl-2-(trifluoromethyl)phenyl]-3-(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-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is SWWXQTGEEBYLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18F12N2O4/c1-15-3-7-19(25(11-15)32(36,37)38)20-10-6-18(14-26(20)33(39,40)41)49-29(52)22-9-5-17(13-24(22)30(49)53)31(34(42,43)44,35(45,46)47)16-4-8-21-23(12-16)28(51)48(2)27(21)50/h3-14H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(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-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 758.51 g/mol, XLogP of 9.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20578093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).