methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

C21H17ClF3NO2 — CID 7323589

About methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (PubChem CID 7323589) has the molecular formula C21H17ClF3NO2 and a molecular weight of 407.82 g/mol. Its IUPAC name is methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
• PubChem CID: 7323589
• Molecular Formula: C21H17ClF3NO2
• Molecular Weight: 407.82 g/mol
• Exact Mass: 407.09
• IUPAC Name: methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
• SMILES: COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccccc1C(F)(F)F)N2
• InChI: InChI=1S/C21H17ClF3NO2/c1-28-20(27)14-9-10-16(22)19-17(14)11-6-4-7-12(11)18(26-19)13-5-2-3-8-15(13)21(23,24)25/h2-6,8-12,18,26H,7H2,1H3/t11-,12-,18-/m1/s1
• InChIKey: NRDYEOBJMGFFQC-SEDUGSJDSA-N
• XLogP: 5.97
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.82
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?

The IUPAC name of methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (CID 7323589) is methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

What is the SMILES notation for methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?

The canonical SMILES for methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccccc1C(F)(F)F)N2.

What is the InChIKey of methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?

The InChIKey is NRDYEOBJMGFFQC-SEDUGSJDSA-N. The full InChI is InChI=1S/C21H17ClF3NO2/c1-28-20(27)14-9-10-16(22)19-17(14)11-6-4-7-12(11)18(26-19)13-5-2-3-8-15(13)21(23,24)25/h2-6,8-12,18,26H,7H2,1H3/t11-,12-,18-/m1/s1.

What are the key properties of methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?

methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate has a molecular weight of 407.82 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is sourced from PubChem (CID 7323589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).