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

C25H32FN2O2+ — CID 6586872

IUPAC2-[(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
SMILESCc1ccc(C)c(NC(=O)C[NH+]2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C25H31FN2O2/c1-17-6-7-18(2)22(15-17)27-23(29)16-28-14-13-25(30)12-4-3-5-21(25)24(28)19-8-10-20(26)11-9-19/h6-11,15,21,24,30H,3-5,12-14,16H2,1-2H3,(H,27,29)/p+1/t21-,24+,25+/m1/s1
InChIKeyKTVXTLHHFMATLT-ZODMCCGTSA-O
MW411.54 g/mol
LogP3.33
Rot. Bonds4

About 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

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 (PubChem CID 6586872) has the molecular formula C25H32FN2O2+ and a molecular weight of 411.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID6586872
Molecular FormulaC25H32FN2O2+
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name2-[(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
SMILESCc1ccc(C)c(NC(=O)C[NH+]2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C25H31FN2O2/c1-17-6-7-18(2)22(15-17)27-23(29)16-28-14-13-25(30)12-4-3-5-21(25)24(28)19-8-10-20(26)11-9-19/h6-11,15,21,24,30H,3-5,12-14,16H2,1-2H3,(H,27,29)/p+1/t21-,24+,25+/m1/s1
InChIKeyKTVXTLHHFMATLT-ZODMCCGTSA-O
XLogP3.33
TPSA53.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 2005511
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 11908277
2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide
CID 7353199
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
1-[2-(2,5-dimethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531065
2-[(1R,4aS,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(4-chlorophenyl)acetamide
CID 7562021
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866428
(1S,4aS,8aR)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7528476
N-(2-fluoro-4-methylphenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 8583450
2-[(1S,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
CID 7537878
2-(1-aminocyclopentyl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 64683745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C)c(NC(=O)C[NH+]2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(F)cc2)c1.
What is the InChIKey of 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?
The InChIKey is KTVXTLHHFMATLT-ZODMCCGTSA-O. The full InChI is InChI=1S/C25H31FN2O2/c1-17-6-7-18(2)22(15-17)27-23(29)16-28-14-13-25(30)12-4-3-5-21(25)24(28)19-8-10-20(26)11-9-19/h6-11,15,21,24,30H,3-5,12-14,16H2,1-2H3,(H,27,29)/p+1/t21-,24+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6586872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).