N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide

C24H17Cl2F3N2O5 — CID 9498732

About N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide

N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 9498732) has the molecular formula C24H17Cl2F3N2O5 and a molecular weight of 541.31 g/mol. Its IUPAC name is N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
• PubChem CID: 9498732
• Molecular Formula: C24H17Cl2F3N2O5
• Molecular Weight: 541.31 g/mol
• Exact Mass: 540.05
• IUPAC Name: N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12
• InChI: InChI=1S/C24H17Cl2F3N2O5/c25-12-5-6-16(14(26)9-12)35-10-18(32)30-11-23-8-7-17(36-23)19-20(23)22(34)31(21(19)33)15-4-2-1-3-13(15)24(27,28)29/h1-9,17,19-20H,10-11H2,(H,30,32)/t17-,19-,20-,23-/m1/s1
• InChIKey: GXOBSRSHQZCTOO-ZDXOVATRSA-N
• XLogP: 4.02
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.31
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?

The IUPAC name of N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide (CID 9498732) is N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide.

What is the SMILES notation for N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?

The canonical SMILES for N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12.

What is the InChIKey of N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?

The InChIKey is GXOBSRSHQZCTOO-ZDXOVATRSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2O5/c25-12-5-6-16(14(26)9-12)35-10-18(32)30-11-23-8-7-17(36-23)19-20(23)22(34)31(21(19)33)15-4-2-1-3-13(15)24(27,28)29/h1-9,17,19-20H,10-11H2,(H,30,32)/t17-,19-,20-,23-/m1/s1.

What are the key properties of N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?

N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 541.31 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 9498732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).