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

C18H21F3N2O2 — CID 16738632

IUPACN-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESCC(C)CNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C18H21F3N2O2/c1-10(2)9-22-17(24)16-13-5-3-4-12(13)14-8-11(25-18(19,20)21)6-7-15(14)23-16/h3-4,6-8,10,12-13,16,23H,5,9H2,1-2H3,(H,22,24)
InChIKeyXXTHSYNVJYXUIQ-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.81
Rot. Bonds4

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

N-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (PubChem CID 16738632) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
PubChem CID16738632
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC NameN-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESCC(C)CNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C18H21F3N2O2/c1-10(2)9-22-17(24)16-13-5-3-4-12(13)14-8-11(25-18(19,20)21)6-7-15(14)23-16/h3-4,6-8,10,12-13,16,23H,5,9H2,1-2H3,(H,22,24)
InChIKeyXXTHSYNVJYXUIQ-UHFFFAOYSA-N
XLogP3.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The IUPAC name of N-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (CID 16738632) is N-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is CC(C)CNC(=O)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12.
What is the InChIKey of N-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The InChIKey is XXTHSYNVJYXUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-10(2)9-22-17(24)16-13-5-3-4-12(13)14-8-11(25-18(19,20)21)6-7-15(14)23-16/h3-4,6-8,10,12-13,16,23H,5,9H2,1-2H3,(H,22,24).
What are the key properties of N-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
N-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is sourced from PubChem (CID 16738632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).