1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide

C26H17F6N3O3 — CID 89310433

About 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide

1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide (PubChem CID 89310433) has the molecular formula C26H17F6N3O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide
• PubChem CID: 89310433
• Molecular Formula: C26H17F6N3O3
• Molecular Weight: 533.43 g/mol
• Exact Mass: 533.12
• IUPAC Name: 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide
• SMILES: C=CCN1C(=O)c2ccc(C(=O)NC(c3ccc(C(F)(F)F)cc3)c3ncccc3C(F)(F)F)cc2C1=O
• InChI: InChI=1S/C26H17F6N3O3/c1-2-12-35-23(37)17-10-7-15(13-18(17)24(35)38)22(36)34-20(14-5-8-16(9-6-14)25(27,28)29)21-19(26(30,31)32)4-3-11-33-21/h2-11,13,20H,1,12H2,(H,34,36)
• InChIKey: AVHJVDVKUABAKB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide?

The IUPAC name of 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide (CID 89310433) is 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide.

What is the SMILES notation for 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide?

The canonical SMILES for 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)NC(c3ccc(C(F)(F)F)cc3)c3ncccc3C(F)(F)F)cc2C1=O.

What is the InChIKey of 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide?

The InChIKey is AVHJVDVKUABAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6N3O3/c1-2-12-35-23(37)17-10-7-15(13-18(17)24(35)38)22(36)34-20(14-5-8-16(9-6-14)25(27,28)29)21-19(26(30,31)32)4-3-11-33-21/h2-11,13,20H,1,12H2,(H,34,36).

What are the key properties of 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide?

1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide has a molecular weight of 533.43 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dioxo-2-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]isoindole-5-carboxamide is sourced from PubChem (CID 89310433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).