(1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C31H23ClF3NO2 — CID 126096253

About (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126096253) has the molecular formula C31H23ClF3NO2 and a molecular weight of 533.98 g/mol. Its IUPAC name is (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126096253
• Molecular Formula: C31H23ClF3NO2
• Molecular Weight: 533.98 g/mol
• Exact Mass: 533.14
• IUPAC Name: (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cc(C(F)(F)F)ccc4Cl)C(=O)[C@@H]23)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H23ClF3NO2/c1-16-3-7-18(8-4-16)25(19-9-5-17(2)6-10-19)26-21-12-13-22(26)28-27(21)29(37)36(30(28)38)24-15-20(31(33,34)35)11-14-23(24)32/h3-15,21-22,27-28H,1-2H3/t21-,22-,27-,28-/m1/s1
• InChIKey: KYRMEVZJXIFVAK-TUJIQRHUSA-N
• XLogP: 7.40
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.98
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126096253) is (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cc(C(F)(F)F)ccc4Cl)C(=O)[C@@H]23)c2ccc(C)cc2)cc1.

What is the InChIKey of (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is KYRMEVZJXIFVAK-TUJIQRHUSA-N. The full InChI is InChI=1S/C31H23ClF3NO2/c1-16-3-7-18(8-4-16)25(19-9-5-17(2)6-10-19)26-21-12-13-22(26)28-27(21)29(37)36(30(28)38)24-15-20(31(33,34)35)11-14-23(24)32/h3-15,21-22,27-28H,1-2H3/t21-,22-,27-,28-/m1/s1.

What are the key properties of (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 533.98 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126096253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).