(3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid

C21H18F3NO2 — CID 7366836

About (3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid

(3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid (PubChem CID 7366836) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
• PubChem CID: 7366836
• Molecular Formula: C21H18F3NO2
• Molecular Weight: 373.37 g/mol
• Exact Mass: 373.13
• IUPAC Name: (3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CC=C[C@@H]21
• InChI: InChI=1S/C21H18F3NO2/c1-11-14(20(26)27)8-9-17-15-6-3-7-16(15)19(25-18(11)17)12-4-2-5-13(10-12)21(22,23)24/h2-6,8-10,15-16,19,25H,7H2,1H3,(H,26,27)/t15-,16-,19+/m1/s1
• InChIKey: OBZCGXZLOPIXLW-MDZRGWNJSA-N
• XLogP: 5.54
• 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	373.37
LogP ≤ 5	5.54
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,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?

The IUPAC name of (3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid (CID 7366836) is (3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid.

What is the SMILES notation for (3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?

The canonical SMILES for (3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid is Cc1c(C(=O)O)ccc2c1N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CC=C[C@@H]21.

What is the InChIKey of (3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?

The InChIKey is OBZCGXZLOPIXLW-MDZRGWNJSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-11-14(20(26)27)8-9-17-15-6-3-7-16(15)19(25-18(11)17)12-4-2-5-13(10-12)21(22,23)24/h2-6,8-10,15-16,19,25H,7H2,1H3,(H,26,27)/t15-,16-,19+/m1/s1.

What are the key properties of (3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?

(3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 5.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid is sourced from PubChem (CID 7366836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).