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

C21H23F3N2O2 — CID 59285691

IUPAC[(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CC[C@](O)(C#CC2CC2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)18-8-7-15(13-25-18)19(27)26-12-11-20(28,10-9-14-5-6-14)16-3-1-2-4-17(16)26/h7-8,13-14,16-17,28H,1-6,11-12H2/t16-,17+,20+/m0/s1
InChIKeyIZLUMSZTKPRMER-SQGPQFPESA-N
MW392.42 g/mol
LogP3.65
Rot. Bonds1

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

[(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59285691) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59285691
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name[(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CC[C@](O)(C#CC2CC2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C21H23F3N2O2/c22-21(23,24)18-8-7-15(13-25-18)19(27)26-12-11-20(28,10-9-14-5-6-14)16-3-1-2-4-17(16)26/h7-8,13-14,16-17,28H,1-6,11-12H2/t16-,17+,20+/m0/s1
InChIKeyIZLUMSZTKPRMER-SQGPQFPESA-N
XLogP3.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 59285691) is [(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-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-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CC[C@](O)(C#CC2CC2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is IZLUMSZTKPRMER-SQGPQFPESA-N. The full InChI is InChI=1S/C21H23F3N2O2/c22-21(23,24)18-8-7-15(13-25-18)19(27)26-12-11-20(28,10-9-14-5-6-14)16-3-1-2-4-17(16)26/h7-8,13-14,16-17,28H,1-6,11-12H2/t16-,17+,20+/m0/s1.
What are the key properties of [(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 392.42 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-4-(2-cyclopropylethynyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59285691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).