[(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C21H29F3N2O2 — CID 59285803

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCCCC[C@@]1(O)CCN(C(=O)c2ccc(C(F)(F)F)nc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29F3N2O2/c1-2-3-6-11-20(28)12-13-26(17-8-5-4-7-16(17)20)19(27)15-9-10-18(25-14-15)21(22,23)24/h9-10,14,16-17,28H,2-8,11-13H2,1H3/t16-,17+,20+/m0/s1
InChIKeyYAXOSLSWDJKSOU-SQGPQFPESA-N
MW398.47 g/mol
LogP4.82
Rot. Bonds5

About [(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59285803) has the molecular formula C21H29F3N2O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59285803
Molecular FormulaC21H29F3N2O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCCCC[C@@]1(O)CCN(C(=O)c2ccc(C(F)(F)F)nc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29F3N2O2/c1-2-3-6-11-20(28)12-13-26(17-8-5-4-7-16(17)20)19(27)15-9-10-18(25-14-15)21(22,23)24/h9-10,14,16-17,28H,2-8,11-13H2,1H3/t16-,17+,20+/m0/s1
InChIKeyYAXOSLSWDJKSOU-SQGPQFPESA-N
XLogP4.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Launch Full Analysis

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[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-3-ylmethanone
CID 54584190
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone
CID 54585148
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 54585149
[(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
CID 54586103
US11807646, Example 137
CID 146627543
[3-(4-Fluoro-phenyl)-3-hydroxy-8-aza-bicyclo[3.2.1]oct-8-yl]-pyridin-3-yl-methanone
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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 59285803) is [(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is CCCCC[C@@]1(O)CCN(C(=O)c2ccc(C(F)(F)F)nc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is YAXOSLSWDJKSOU-SQGPQFPESA-N. The full InChI is InChI=1S/C21H29F3N2O2/c1-2-3-6-11-20(28)12-13-26(17-8-5-4-7-16(17)20)19(27)15-9-10-18(25-14-15)21(22,23)24/h9-10,14,16-17,28H,2-8,11-13H2,1H3/t16-,17+,20+/m0/s1.
What are the key properties of [(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 398.47 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-4-hydroxy-4-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59285803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).