[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

C21H28F3N3O — CID 9225529

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C21H28F3N3O/c22-21(23,24)18-5-6-19(25-13-18)26-10-8-16(9-11-26)20(28)27-12-7-15-3-1-2-4-17(15)14-27/h5-6,13,15-17H,1-4,7-12,14H2/t15-,17+/m1/s1
InChIKeyOUTAXOYADZAJBU-WBVHZDCISA-N
MW395.47 g/mol
LogP4.36
Rot. Bonds2

About [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (PubChem CID 9225529) has the molecular formula C21H28F3N3O and a molecular weight of 395.47 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
PubChem CID9225529
Molecular FormulaC21H28F3N3O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C21H28F3N3O/c22-21(23,24)18-5-6-19(25-13-18)26-10-8-16(9-11-26)20(28)27-12-7-15-3-1-2-4-17(15)14-27/h5-6,13,15-17H,1-4,7-12,14H2/t15-,17+/m1/s1
InChIKeyOUTAXOYADZAJBU-WBVHZDCISA-N
XLogP4.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (CID 9225529) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is O=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The InChIKey is OUTAXOYADZAJBU-WBVHZDCISA-N. The full InChI is InChI=1S/C21H28F3N3O/c22-21(23,24)18-5-6-19(25-13-18)26-10-8-16(9-11-26)20(28)27-12-7-15-3-1-2-4-17(15)14-27/h5-6,13,15-17H,1-4,7-12,14H2/t15-,17+/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone has a molecular weight of 395.47 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is sourced from PubChem (CID 9225529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).