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

C40H25ClF3NO3 — CID 94250032

IUPAC(1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1)[C@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C40H25ClF3NO3/c41-30-22-21-28(23-29(30)40(42,43)44)45-35(46)33-34(36(45)47)39(27-19-11-4-12-20-27)32(25-15-7-2-8-16-25)31(24-13-5-1-6-14-24)38(33,37(39)48)26-17-9-3-10-18-26/h1-23,33-34H/t33-,34+,38-,39+
InChIKeyADVPIZJIRKKLCP-JLNIMSJUSA-N
MW660.09 g/mol
LogP8.55
Rot. Bonds5

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

(1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 94250032) has the molecular formula C40H25ClF3NO3 and a molecular weight of 660.09 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID94250032
Molecular FormulaC40H25ClF3NO3
Molecular Weight660.09 g/mol
Exact Mass659.15
IUPAC Name(1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1)[C@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C40H25ClF3NO3/c41-30-22-21-28(23-29(30)40(42,43)44)45-35(46)33-34(36(45)47)39(27-19-11-4-12-20-27)32(25-15-7-2-8-16-25)31(24-13-5-1-6-14-24)38(33,37(39)48)26-17-9-3-10-18-26/h1-23,33-34H/t33-,34+,38-,39+
InChIKeyADVPIZJIRKKLCP-JLNIMSJUSA-N
XLogP8.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.09
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 94250032) is (1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1)[C@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of (1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is ADVPIZJIRKKLCP-JLNIMSJUSA-N. The full InChI is InChI=1S/C40H25ClF3NO3/c41-30-22-21-28(23-29(30)40(42,43)44)45-35(46)33-34(36(45)47)39(27-19-11-4-12-20-27)32(25-15-7-2-8-16-25)31(24-13-5-1-6-14-24)38(33,37(39)48)26-17-9-3-10-18-26/h1-23,33-34H/t33-,34+,38-,39+.
What are the key properties of (1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 660.09 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 94250032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).