(3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14ClF3N2 — CID 126164142

IUPAC(3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2
InChIInChI=1S/C18H14ClF3N2/c19-13-8-7-12(18(20,21)22)15-10-4-3-5-11(10)16(24-17(13)15)14-6-1-2-9-23-14/h1-4,6-11,16,24H,5H2/t10-,11+,16-/m1/s1
InChIKeyNPQBAXSLAIOCKD-OHUAYANFSA-N
MW350.77 g/mol
LogP5.58
Rot. Bonds1

About (3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126164142) has the molecular formula C18H14ClF3N2 and a molecular weight of 350.77 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126164142
Molecular FormulaC18H14ClF3N2
Molecular Weight350.77 g/mol
Exact Mass350.08
IUPAC Name(3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2
InChIInChI=1S/C18H14ClF3N2/c19-13-8-7-12(18(20,21)22)15-10-4-3-5-11(10)16(24-17(13)15)14-6-1-2-9-23-14/h1-4,6-11,16,24H,5H2/t10-,11+,16-/m1/s1
InChIKeyNPQBAXSLAIOCKD-OHUAYANFSA-N
XLogP5.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.77
LogP ≤ 55.58
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'}

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Related Compounds

(3aR,4R,9bR)-6-chloro-4-(4-fluorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174741
(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159653
(4R)-6,9-dichloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 132799909
(3aR,4S,9bR)-6-chloro-4-(2,4-dichlorophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173858
methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126157546
(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-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 51695345
(3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179091
(3aR,4S,9bS)-6-fluoro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6543451
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126166590
6,9-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239520
(3aS,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126163577

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126164142) is (3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2.
What is the InChIKey of (3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is NPQBAXSLAIOCKD-OHUAYANFSA-N. The full InChI is InChI=1S/C18H14ClF3N2/c19-13-8-7-12(18(20,21)22)15-10-4-3-5-11(10)16(24-17(13)15)14-6-1-2-9-23-14/h1-4,6-11,16,24H,5H2/t10-,11+,16-/m1/s1.
What are the key properties of (3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 350.77 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126164142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).