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

C21H19F3N2O2 — CID 16738638

IUPACN-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)28-14-9-10-18-17(11-14)15-7-4-8-16(15)19(26-18)20(27)25-12-13-5-2-1-3-6-13/h1-7,9-11,15-16,19,26H,8,12H2,(H,25,27)
InChIKeySPAGGYQRVVFOQX-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.36
Rot. Bonds4

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

N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (PubChem CID 16738638) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
PubChem CID16738638
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC NameN-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)28-14-9-10-18-17(11-14)15-7-4-8-16(15)19(26-18)20(27)25-12-13-5-2-1-3-6-13/h1-7,9-11,15-16,19,26H,8,12H2,(H,25,27)
InChIKeySPAGGYQRVVFOQX-UHFFFAOYSA-N
XLogP4.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.36
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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Related Compounds

N-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 16738646
methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate
CID 16738633
N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 142930971
(3aS,4S,9bR)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11861403
(3aS,4R,9bS)-4-(4-fluorophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6975645
4-cyclohexyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10404814
(3aR,4R,9bR)-4-(4-nitrophenyl)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7092861
4-[(3aS,4R,9bS)-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-chlorophenol
CID 124674077
(3aR,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7256263
8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646096
(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid
CID 7108079
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906

Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The IUPAC name of N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (CID 16738638) is N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.
What is the SMILES notation for N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The canonical SMILES for N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is O=C(NCc1ccccc1)C1Nc2ccc(OC(F)(F)F)cc2C2C=CCC12.
What is the InChIKey of N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The InChIKey is SPAGGYQRVVFOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c22-21(23,24)28-14-9-10-18-17(11-14)15-7-4-8-16(15)19(26-18)20(27)25-12-13-5-2-1-3-6-13/h1-7,9-11,15-16,19,26H,8,12H2,(H,25,27).
What are the key properties of N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is sourced from PubChem (CID 16738638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).