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

C42H29ClF3NO5 — CID 100888202

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

(1R,2R,6R,7R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 100888202) has the molecular formula C42H29ClF3NO5 and a molecular weight of 720.14 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1R,2R,6R,7R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 100888202
• Molecular Formula: C42H29ClF3NO5
• Molecular Weight: 720.14 g/mol
• Exact Mass: 719.17
• IUPAC Name: (1R,2R,6R,7R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: COc1ccc(C2=C(c3ccc(OC)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@@H]2C(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C42H29ClF3NO5/c1-51-29-18-13-24(14-19-29)33-34(25-15-20-30(52-2)21-16-25)41(27-11-7-4-8-12-27)36-35(40(33,39(41)50)26-9-5-3-6-10-26)37(48)47(38(36)49)28-17-22-32(43)31(23-28)42(44,45)46/h3-23,35-36H,1-2H3/t35-,36-,40+,41+/m0/s1
• InChIKey: HALBNKWIZNGTSV-BMPBIMJCSA-N
• XLogP: 8.56
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.14
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (1R,2R,6R,7R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 100888202) is (1R,2R,6R,7R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

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

The canonical SMILES for (1R,2R,6R,7R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is COc1ccc(C2=C(c3ccc(OC)cc3)[C@@]3(c4ccccc4)C(=O)[C@@]2(c2ccccc2)[C@@H]2C(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C(=O)[C@H]23)cc1.

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

The InChIKey is HALBNKWIZNGTSV-BMPBIMJCSA-N. The full InChI is InChI=1S/C42H29ClF3NO5/c1-51-29-18-13-24(14-19-29)33-34(25-15-20-30(52-2)21-16-25)41(27-11-7-4-8-12-27)36-35(40(33,39(41)50)26-9-5-3-6-10-26)37(48)47(38(36)49)28-17-22-32(43)31(23-28)42(44,45)46/h3-23,35-36H,1-2H3/t35-,36-,40+,41+/m0/s1.

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

(1R,2R,6R,7R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 720.14 g/mol, XLogP of 8.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6R,7R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 100888202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).