4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H21ClF3NO — CID 4058205

IUPAC4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1cccc2c1NC(c1ccc(OCc3ccc(Cl)cc3)cc1)C1CC=CC21
InChIInChI=1S/C26H21ClF3NO/c27-18-11-7-16(8-12-18)15-32-19-13-9-17(10-14-19)24-21-4-1-3-20(21)22-5-2-6-23(25(22)31-24)26(28,29)30/h1-3,5-14,20-21,24,31H,4,15H2
InChIKeyGSDCUCIAFVJDAG-UHFFFAOYSA-N
MW455.91 g/mol
LogP7.76
Rot. Bonds4

About 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 4058205) has the molecular formula C26H21ClF3NO and a molecular weight of 455.91 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID4058205
Molecular FormulaC26H21ClF3NO
Molecular Weight455.91 g/mol
Exact Mass455.13
IUPAC Name4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1cccc2c1NC(c1ccc(OCc3ccc(Cl)cc3)cc1)C1CC=CC21
InChIInChI=1S/C26H21ClF3NO/c27-18-11-7-16(8-12-18)15-32-19-13-9-17(10-14-19)24-21-4-1-3-20(21)22-5-2-6-23(25(22)31-24)26(28,29)30/h1-3,5-14,20-21,24,31H,4,15H2
InChIKeyGSDCUCIAFVJDAG-UHFFFAOYSA-N
XLogP7.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 57.76
H-Bond Donors ≤ 51
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'}

Analyze 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215672
(4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215830
(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215799
(3aS,4S,9bR)-6-chloro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 23857125
(3aR,4R,9bR)-6-fluoro-4-[4-[(4-methylphenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 39373503
4-(4-methylphenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 58306279
(3aS,4R,9bR)-6-fluoro-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17387438
(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7083513
(3aR,4R,9bS)-4-(4-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11905381
methyl 4-[(3aS,4R,9bR)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7349583
(3aR,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171678
(3aS,4R,9bR)-4-(3-fluorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171679

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 4058205) is 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)c1cccc2c1NC(c1ccc(OCc3ccc(Cl)cc3)cc1)C1CC=CC21.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is GSDCUCIAFVJDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO/c27-18-11-7-16(8-12-18)15-32-19-13-9-17(10-14-19)24-21-4-1-3-20(21)22-5-2-6-23(25(22)31-24)26(28,29)30/h1-3,5-14,20-21,24,31H,4,15H2.
What are the key properties of 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 455.91 g/mol, XLogP of 7.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 4058205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).