(3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15F3N2 — CID 1085368

IUPAC(3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2
InChIInChI=1S/C18H15F3N2/c19-18(20,21)12-6-7-16-15(9-12)13-4-1-5-14(13)17(23-16)11-3-2-8-22-10-11/h1-4,6-10,13-14,17,23H,5H2/t13-,14+,17-/m1/s1
InChIKeyLGMXDHBBBILZKB-JKIFEVAISA-N
MW316.33 g/mol
LogP4.93
Rot. Bonds1

About (3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 1085368) has the molecular formula C18H15F3N2 and a molecular weight of 316.33 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID1085368
Molecular FormulaC18H15F3N2
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name(3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESFC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2
InChIInChI=1S/C18H15F3N2/c19-18(20,21)12-6-7-16-15(9-12)13-4-1-5-14(13)17(23-16)11-3-2-8-22-10-11/h1-4,6-10,13-14,17,23H,5H2/t13-,14+,17-/m1/s1
InChIKeyLGMXDHBBBILZKB-JKIFEVAISA-N
XLogP4.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 54.93
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

(3aS,4R,9bR)-4-(3-chlorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173112
(3aR,4S,9bS)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 6541819
4-(4-fluorophenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4188513
N,N-diethyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
CID 17243136
(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
8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243221
N,N-dimethyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17243270
(3aR,4S,9bR)-6,8-difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6964787
8-bromo-6-fluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2947491
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160101
(3aS,4S,9bR)-8-fluoro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 707346

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 1085368) is (3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2.
What is the InChIKey of (3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is LGMXDHBBBILZKB-JKIFEVAISA-N. The full InChI is InChI=1S/C18H15F3N2/c19-18(20,21)12-6-7-16-15(9-12)13-4-1-5-14(13)17(23-16)11-3-2-8-22-10-11/h1-4,6-10,13-14,17,23H,5H2/t13-,14+,17-/m1/s1.
What are the key properties of (3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 316.33 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 1085368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).