N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide

C22H20ClF3N2O2 — CID 142930971

About N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide

N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (PubChem CID 142930971) has the molecular formula C22H20ClF3N2O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
• PubChem CID: 142930971
• Molecular Formula: C22H20ClF3N2O2
• Molecular Weight: 436.86 g/mol
• Exact Mass: 436.12
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
• SMILES: O=C(NCCc1ccc(Cl)cc1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
• InChI: InChI=1S/C22H20ClF3N2O2/c23-14-6-4-13(5-7-14)10-11-27-21(29)20-17-3-1-2-16(17)18-12-15(30-22(24,25)26)8-9-19(18)28-20/h1-2,4-9,12,16-17,20,28H,3,10-11H2,(H,27,29)
• InChIKey: LKUIRLFPNOURCU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.86
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (CID 142930971) is N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is O=C(NCCc1ccc(Cl)cc1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?

The InChIKey is LKUIRLFPNOURCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2/c23-14-6-4-13(5-7-14)10-11-27-21(29)20-17-3-1-2-16(17)18-12-15(30-22(24,25)26)8-9-19(18)28-20/h1-2,4-9,12,16-17,20,28H,3,10-11H2,(H,27,29).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?

N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide has a molecular weight of 436.86 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is sourced from PubChem (CID 142930971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).