(5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C20H17F5N2O4 — CID 90930749

About (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

(5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90930749) has the molecular formula C20H17F5N2O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

• Compound Name: (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
• PubChem CID: 90930749
• Molecular Formula: C20H17F5N2O4
• Molecular Weight: 444.36 g/mol
• Exact Mass: 444.11
• IUPAC Name: (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@H]2COC(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C20H17F5N2O4/c1-18-7-9(8-30-17(21)22)19(2,31-18)14-13(18)15(28)27(16(14)29)10-4-5-12(26-3)11(6-10)20(23,24)25/h4-6,9,17,28-29H,7-8H2,1-2H3/t9-,18?,19?/m0/s1
• InChIKey: FLKKGYGAICCPPH-ZOVMTENMSA-N
• XLogP: 5.18
• TPSA: 68.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.36
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?

The IUPAC name of (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90930749) is (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

What is the SMILES notation for (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?

The canonical SMILES for (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@H]2COC(F)F)cc1C(F)(F)F.

What is the InChIKey of (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?

The InChIKey is FLKKGYGAICCPPH-ZOVMTENMSA-N. The full InChI is InChI=1S/C20H17F5N2O4/c1-18-7-9(8-30-17(21)22)19(2,31-18)14-13(18)15(28)27(16(14)29)10-4-5-12(26-3)11(6-10)20(23,24)25/h4-6,9,17,28-29H,7-8H2,1-2H3/t9-,18?,19?/m0/s1.

What are the key properties of (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?

(5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 444.36 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(difluoromethoxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90930749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).