(3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

C20H14ClF3NO2- — CID 7332915

IUPAC(3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
SMILESO=C([O-])c1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C20H15ClF3NO2/c21-15-8-7-14(19(26)27)16-12-5-2-6-13(12)17(25-18(15)16)10-3-1-4-11(9-10)20(22,23)24/h1-5,7-9,12-13,17,25H,6H2,(H,26,27)/p-1/t12-,13+,17+/m0/s1
InChIKeyQZZJFGFQSQOUKI-OGHNNQOOSA-M
MW392.78 g/mol
LogP4.55
Rot. Bonds2

About (3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate

(3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (PubChem CID 7332915) has the molecular formula C20H14ClF3NO2- and a molecular weight of 392.78 g/mol. Its IUPAC name is (3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

Molecular Properties

Compound Name(3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
PubChem CID7332915
Molecular FormulaC20H14ClF3NO2-
Molecular Weight392.78 g/mol
Exact Mass392.07
IUPAC Name(3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
SMILESO=C([O-])c1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C20H15ClF3NO2/c21-15-8-7-14(19(26)27)16-12-5-2-6-13(12)17(25-18(15)16)10-3-1-4-11(9-10)20(22,23)24/h1-5,7-9,12-13,17,25H,6H2,(H,26,27)/p-1/t12-,13+,17+/m0/s1
InChIKeyQZZJFGFQSQOUKI-OGHNNQOOSA-M
XLogP4.55
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7335736
(3aR,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7335734
(3aR,4R,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 39373782
6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 46741769
(3aR,4R,9bR)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 7366836
(3aR,4R,9bS)-4-(2-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 11897124
methyl (3aS,4S,9bR)-6-chloro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126174916
4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7321520
(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126165461
(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126162900
(3aS,4S,9bS)-4-(1,3-benzodioxol-5-yl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 11900245
methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7323589

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The IUPAC name of (3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (CID 7332915) is (3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.
What is the SMILES notation for (3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The canonical SMILES for (3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is O=C([O-])c1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2.
What is the InChIKey of (3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The InChIKey is QZZJFGFQSQOUKI-OGHNNQOOSA-M. The full InChI is InChI=1S/C20H15ClF3NO2/c21-15-8-7-14(19(26)27)16-12-5-2-6-13(12)17(25-18(15)16)10-3-1-4-11(9-10)20(22,23)24/h1-5,7-9,12-13,17,25H,6H2,(H,26,27)/p-1/t12-,13+,17+/m0/s1.
What are the key properties of (3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
(3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate has a molecular weight of 392.78 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-6-chloro-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is sourced from PubChem (CID 7332915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).