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

C17H19F3N2O3 — CID 16738635

IUPACN-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESCOCCNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C17H19F3N2O3/c1-24-8-7-21-16(23)15-12-4-2-3-11(12)13-9-10(25-17(18,19)20)5-6-14(13)22-15/h2-3,5-6,9,11-12,15,22H,4,7-8H2,1H3,(H,21,23)
InChIKeyVJGAKJQVVIUXHA-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.80
Rot. Bonds5

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

N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (PubChem CID 16738635) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
PubChem CID16738635
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC NameN-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESCOCCNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C17H19F3N2O3/c1-24-8-7-21-16(23)15-12-4-2-3-11(12)13-9-10(25-17(18,19)20)5-6-14(13)22-15/h2-3,5-6,9,11-12,15,22H,4,7-8H2,1H3,(H,21,23)
InChIKeyVJGAKJQVVIUXHA-UHFFFAOYSA-N
XLogP2.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (CID 16738635) is N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is COCCNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12.
What is the InChIKey of N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The InChIKey is VJGAKJQVVIUXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-24-8-7-21-16(23)15-12-4-2-3-11(12)13-9-10(25-17(18,19)20)5-6-14(13)22-15/h2-3,5-6,9,11-12,15,22H,4,7-8H2,1H3,(H,21,23).
What are the key properties of N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide has a molecular weight of 356.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is sourced from PubChem (CID 16738635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).