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

C21H19F3N2O — CID 16738646

IUPACN-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C21H19F3N2O/c22-21(23,24)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)
InChIKeyDTWLZKPTVKVHBM-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.48
Rot. Bonds3

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

N-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (PubChem CID 16738646) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is N-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
PubChem CID16738646
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC NameN-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12
InChIInChI=1S/C21H19F3N2O/c22-21(23,24)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)
InChIKeyDTWLZKPTVKVHBM-UHFFFAOYSA-N
XLogP4.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 16738638
(3aR,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171968
(3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171966
methyl 2-[[8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carbonyl]amino]acetate
CID 16738633
(3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173112
3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 98400010
(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,8-dicarboxylic acid
CID 7108079
N-[2-(4-chlorophenyl)ethyl]-8-(trifluoromethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide
CID 142930971
(3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1085368
(3aS,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6542292
3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 99987687
8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 646096

Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The IUPAC name of N-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide (CID 16738646) is N-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide.
What is the SMILES notation for N-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The canonical SMILES for N-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is O=C(NCc1ccccc1)C1Nc2ccc(C(F)(F)F)cc2C2C=CCC12.
What is the InChIKey of N-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
The InChIKey is DTWLZKPTVKVHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O/c22-21(23,24)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-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide?
N-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide has a molecular weight of 372.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxamide is sourced from PubChem (CID 16738646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).