4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C21H18F3NO2 — CID 129410878

IUPAC4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCc1cc2c(cc1C(F)(F)F)N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C21H18F3NO2/c1-11-9-16-14-3-2-4-15(14)19(12-5-7-13(8-6-12)20(26)27)25-18(16)10-17(11)21(22,23)24/h2-3,5-10,14-15,19,25H,4H2,1H3,(H,26,27)/t14-,15-,19+/m0/s1
InChIKeyUTYQLRPRKGTSNU-YZVOILCLSA-N
MW373.37 g/mol
LogP5.54
Rot. Bonds2

About 4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 129410878) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID129410878
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCc1cc2c(cc1C(F)(F)F)N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C21H18F3NO2/c1-11-9-16-14-3-2-4-15(14)19(12-5-7-13(8-6-12)20(26)27)25-18(16)10-17(11)21(22,23)24/h2-3,5-10,14-15,19,25H,4H2,1H3,(H,26,27)/t14-,15-,19+/m0/s1
InChIKeyUTYQLRPRKGTSNU-YZVOILCLSA-N
XLogP5.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.54
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

4-(8-cyclopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 154077052
4-[(3aR,4R,9bR)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6978826
4-[(3aS,4R,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22193525
4-[(3aS,4R,9bR)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235770
4-[(3aS,4R,9bS)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235772
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
4-[(3aS,4R,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707286
4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136750
4-[(3aR,4R,9bS)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879959
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
(3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069449
4-[(3aR,4R,9bS)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879154

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 129410878) is 4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is Cc1cc2c(cc1C(F)(F)F)N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@H]21.
What is the InChIKey of 4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is UTYQLRPRKGTSNU-YZVOILCLSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-11-9-16-14-3-2-4-15(14)19(12-5-7-13(8-6-12)20(26)27)25-18(16)10-17(11)21(22,23)24/h2-3,5-10,14-15,19,25H,4H2,1H3,(H,26,27)/t14-,15-,19+/m0/s1.
What are the key properties of 4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 373.37 g/mol, XLogP of 5.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,9bS)-8-methyl-7-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 129410878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).