(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C40H24Cl2F3NO3 — CID 99651282

About (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 99651282) has the molecular formula C40H24Cl2F3NO3 and a molecular weight of 694.54 g/mol. Its IUPAC name is (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 99651282
• Molecular Formula: C40H24Cl2F3NO3
• Molecular Weight: 694.54 g/mol
• Exact Mass: 693.11
• IUPAC Name: (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@]1(c3ccc(Cl)cc3)C(=O)[C@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C40H24Cl2F3NO3/c41-28-18-14-25(15-19-28)38-31(23-8-3-1-4-9-23)32(24-10-5-2-6-11-24)39(37(38)49,26-16-20-29(42)21-17-26)34-33(38)35(47)46(36(34)48)30-13-7-12-27(22-30)40(43,44)45/h1-22,33-34H/t33-,34+,38-,39-/m1/s1
• InChIKey: NWXFRLPDQSJNPH-UDKDVIIMSA-N
• XLogP: 9.20
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.54
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 99651282) is (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

What is the SMILES notation for (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The canonical SMILES for (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@]1(c3ccc(Cl)cc3)C(=O)[C@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1.

What is the InChIKey of (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The InChIKey is NWXFRLPDQSJNPH-UDKDVIIMSA-N. The full InChI is InChI=1S/C40H24Cl2F3NO3/c41-28-18-14-25(15-19-28)38-31(23-8-3-1-4-9-23)32(24-10-5-2-6-11-24)39(37(38)49,26-16-20-29(42)21-17-26)34-33(38)35(47)46(36(34)48)30-13-7-12-27(22-30)40(43,44)45/h1-22,33-34H/t33-,34+,38-,39-/m1/s1.

What are the key properties of (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

(1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 694.54 g/mol, XLogP of 9.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7R)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 99651282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).