N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride

C23H28ClFN2O2 — CID 172909933

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride
SMILESCc1ccc(Cc2ccccc2C(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2O)cc1F.Cl
InChIInChI=1S/C23H27FN2O2.ClH/c1-14-6-7-15(9-20(14)24)8-16-4-2-3-5-19(16)23(28)26-21-10-17-12-25-13-18(17)11-22(21)27;/h2-7,9,17-18,21-22,25,27H,8,10-13H2,1H3,(H,26,28);1H/t17-,18+,21-,22-;/m0./s1
InChIKeyINAWZFGCXFWPCM-JCTKMMRJSA-N
MW418.94 g/mol
LogP3.24
Rot. Bonds4

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride (PubChem CID 172909933) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride
PubChem CID172909933
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride
SMILESCc1ccc(Cc2ccccc2C(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2O)cc1F.Cl
InChIInChI=1S/C23H27FN2O2.ClH/c1-14-6-7-15(9-20(14)24)8-16-4-2-3-5-19(16)23(28)26-21-10-17-12-25-13-18(17)11-22(21)27;/h2-7,9,17-18,21-22,25,27H,8,10-13H2,1H3,(H,26,28);1H/t17-,18+,21-,22-;/m0./s1
InChIKeyINAWZFGCXFWPCM-JCTKMMRJSA-N
XLogP3.24
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride with MolForge

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Related Compounds

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylsulfanylbenzamide;hydrochloride
CID 172909803
2-[(3-fluoro-4-methylphenyl)methyl]benzoate
CID 6990700
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride
CID 172910364
N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide
CID 91841001
(3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide
CID 124751964
N-(azetidin-3-yl)-2-fluoro-3-methylbenzamide
CID 81477193
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide
CID 172664472
N-[(3R,4R)-4-hydroxyoxan-3-yl]-2-[(4-methylphenyl)methyl]benzamide
CID 91781332
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide
CID 43603844
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride
CID 172911052
3-fluoro-4-methyl-N-(4-methylpyrrolidin-3-yl)benzamide
CID 104826148
2-benzyl-N-(2-methylpiperidin-3-yl)benzamide;hydrochloride
CID 120573776

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride (CID 172909933) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride is Cc1ccc(Cc2ccccc2C(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2O)cc1F.Cl.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride?
The InChIKey is INAWZFGCXFWPCM-JCTKMMRJSA-N. The full InChI is InChI=1S/C23H27FN2O2.ClH/c1-14-6-7-15(9-20(14)24)8-16-4-2-3-5-19(16)23(28)26-21-10-17-12-25-13-18(17)11-22(21)27;/h2-7,9,17-18,21-22,25,27H,8,10-13H2,1H3,(H,26,28);1H/t17-,18+,21-,22-;/m0./s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride has a molecular weight of 418.94 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-[(3-fluoro-4-methylphenyl)methyl]benzamide;hydrochloride is sourced from PubChem (CID 172909933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).