2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide

C25H31FN2O2 — CID 11907489

IUPAC2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C25H31FN2O2/c1-17-6-11-22(18(2)15-17)27-23(29)16-28-14-13-25(30)12-4-3-5-21(25)24(28)19-7-9-20(26)10-8-19/h6-11,15,21,24,30H,3-5,12-14,16H2,1-2H3,(H,27,29)/t21-,24+,25-/m1/s1
InChIKeyVRUITDXLWLLLDF-IEZKXTBUSA-N
MW410.53 g/mol
LogP4.75
Rot. Bonds4

About 2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide

2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 11907489) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID11907489
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C25H31FN2O2/c1-17-6-11-22(18(2)15-17)27-23(29)16-28-14-13-25(30)12-4-3-5-21(25)24(28)19-7-9-20(26)10-8-19/h6-11,15,21,24,30H,3-5,12-14,16H2,1-2H3,(H,27,29)/t21-,24+,25-/m1/s1
InChIKeyVRUITDXLWLLLDF-IEZKXTBUSA-N
XLogP4.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 663660
2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 100890434
2-[(1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 2021262
2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
CID 4584998
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
CID 98354755
2-[(1R,4aS,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 11909904
2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 6586872
2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 2003525
N-(2,4-dimethylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583301
2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110152335
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6573677
2-[(1S,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-naphthalen-1-ylacetamide
CID 51705194

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide (CID 11907489) is 2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is VRUITDXLWLLLDF-IEZKXTBUSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-17-6-11-22(18(2)15-17)27-23(29)16-28-14-13-25(30)12-4-3-5-21(25)24(28)19-7-9-20(26)10-8-19/h6-11,15,21,24,30H,3-5,12-14,16H2,1-2H3,(H,27,29)/t21-,24+,25-/m1/s1.
What are the key properties of 2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 410.53 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 11907489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).