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

C22H21F3N2O3 — CID 16738636

IUPACN-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESO=C(NCCOc1ccccc1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)30-15-9-10-19-18(13-15)16-7-4-8-17(16)20(27-19)21(28)26-11-12-29-14-5-2-1-3-6-14/h1-7,9-10,13,16-17,20,27H,8,11-12H2,(H,26,28)
InChIKeyWDWQAJLFJQFMEO-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.23
Rot. Bonds6

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

N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (PubChem CID 16738636) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
PubChem CID16738636
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC NameN-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESO=C(NCCOc1ccccc1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)30-15-9-10-19-18(13-15)16-7-4-8-17(16)20(27-19)21(28)26-11-12-29-14-5-2-1-3-6-14/h1-7,9-10,13,16-17,20,27H,8,11-12H2,(H,26,28)
InChIKeyWDWQAJLFJQFMEO-UHFFFAOYSA-N
XLogP4.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide 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 N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The IUPAC name of N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (CID 16738636) is N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.
What is the SMILES notation for N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The canonical SMILES for N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is O=C(NCCOc1ccccc1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12.
What is the InChIKey of N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The InChIKey is WDWQAJLFJQFMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c23-22(24,25)30-15-9-10-19-18(13-15)16-7-4-8-17(16)20(27-19)21(28)26-11-12-29-14-5-2-1-3-6-14/h1-7,9-10,13,16-17,20,27H,8,11-12H2,(H,26,28).
What are the key properties of N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is sourced from PubChem (CID 16738636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).