4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione

C42H30F12N4O10 — CID 160846395

About 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione

4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 160846395) has the molecular formula C42H30F12N4O10 and a molecular weight of 978.70 g/mol. Its IUPAC name is 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione
• PubChem CID: 160846395
• Molecular Formula: C42H30F12N4O10
• Molecular Weight: 978.70 g/mol
• Exact Mass: 978.18
• IUPAC Name: 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione
• SMILES: CN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.CNC(=O)c1cc(C(c2ccc(C(O)O)c(C(=O)NC)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
• InChI: InChI=1S/C21H18F6N2O6.C21H12F6N2O4/c1-28-15(30)13-7-9(3-5-11(13)17(32)33)19(20(22,23)24,21(25,26)27)10-4-6-12(18(34)35)14(8-10)16(31)29-2;1-28-15(30)11-5-3-9(7-13(11)17(28)32)19(20(22,23)24,21(25,26)27)10-4-6-12-14(8-10)18(33)29(2)16(12)31/h3-8,17,32-33H,1-2H3,(H,28,30)(H,29,31)(H,34,35);3-8H,1-2H3
• InChIKey: SIRUKQHNZGZIRB-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 210.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.70
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione?

The IUPAC name of 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione (CID 160846395) is 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione?

The canonical SMILES for 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(C)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.CNC(=O)c1cc(C(c2ccc(C(O)O)c(C(=O)NC)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.

What is the InChIKey of 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione?

The InChIKey is SIRUKQHNZGZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O6.C21H12F6N2O4/c1-28-15(30)13-7-9(3-5-11(13)17(32)33)19(20(22,23)24,21(25,26)27)10-4-6-12(18(34)35)14(8-10)16(31)29-2;1-28-15(30)11-5-3-9(7-13(11)17(28)32)19(20(22,23)24,21(25,26)27)10-4-6-12-14(8-10)18(33)29(2)16(12)31/h3-8,17,32-33H,1-2H3,(H,28,30)(H,29,31)(H,34,35);3-8H,1-2H3.

What are the key properties of 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione?

4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 978.70 g/mol, XLogP of 6.05, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(dihydroxymethyl)-3-(methylcarbamoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid;5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 160846395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).