N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide

C27H24F3N3O5 — CID 90789570

About N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide

N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide (PubChem CID 90789570) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
• PubChem CID: 90789570
• Molecular Formula: C27H24F3N3O5
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.17
• IUPAC Name: N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCOc4ccc(NC(C)=O)cc4)CCC3(C)O2)cc1C(F)(F)F
• InChI: InChI=1S/C27H24F3N3O5/c1-15(34)32-16-4-7-18(8-5-16)37-13-12-26-11-10-25(2,38-26)21-22(26)24(36)33(23(21)35)17-6-9-20(31-3)19(14-17)27(28,29)30/h4-9,14,35-36H,10-13H2,1-2H3,(H,32,34)
• InChIKey: HZRHASAQKTVVQJ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 97.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?

The IUPAC name of N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide (CID 90789570) is N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCOc4ccc(NC(C)=O)cc4)CCC3(C)O2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?

The InChIKey is HZRHASAQKTVVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-15(34)32-16-4-7-18(8-5-16)37-13-12-26-11-10-25(2,38-26)21-22(26)24(36)33(23(21)35)17-6-9-20(31-3)19(14-17)27(28,29)30/h4-9,14,35-36H,10-13H2,1-2H3,(H,32,34).

What are the key properties of N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide?

N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide has a molecular weight of 527.50 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[1,3-dihydroxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide is sourced from PubChem (CID 90789570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).