(3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

C20H15ClF3NO2 — CID 39373782

About (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

(3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (PubChem CID 39373782) has the molecular formula C20H15ClF3NO2 and a molecular weight of 393.79 g/mol. Its IUPAC name is (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
• PubChem CID: 39373782
• Molecular Formula: C20H15ClF3NO2
• Molecular Weight: 393.79 g/mol
• Exact Mass: 393.07
• IUPAC Name: (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
• SMILES: O=C(O)c1cc(Cl)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc(C(F)(F)F)c1)N2
• InChI: InChI=1S/C20H15ClF3NO2/c21-16-9-11(19(26)27)8-15-13-5-2-6-14(13)17(25-18(15)16)10-3-1-4-12(7-10)20(22,23)24/h1-5,7-9,13-14,17,25H,6H2,(H,26,27)/t13-,14+,17-/m0/s1
• InChIKey: FGOPMGITXBWZFJ-VBQJREDUSA-N
• XLogP: 5.88
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.79
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The IUPAC name of (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid (CID 39373782) is (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid.

What is the SMILES notation for (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The canonical SMILES for (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is O=C(O)c1cc(Cl)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc(C(F)(F)F)c1)N2.

What is the InChIKey of (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

The InChIKey is FGOPMGITXBWZFJ-VBQJREDUSA-N. The full InChI is InChI=1S/C20H15ClF3NO2/c21-16-9-11(19(26)27)8-15-13-5-2-6-14(13)17(25-18(15)16)10-3-1-4-12(7-10)20(22,23)24/h1-5,7-9,13-14,17,25H,6H2,(H,26,27)/t13-,14+,17-/m0/s1.

What are the key properties of (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid?

(3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid has a molecular weight of 393.79 g/mol, XLogP of 5.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid is sourced from PubChem (CID 39373782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).