2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride

C18H18ClF3N2O3S — CID 120884075

IUPAC2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C18H17F3N2O3S.ClH/c19-17-14-7-8-22-10-12(14)3-6-15(17)23-16(24)9-11-1-4-13(5-2-11)27(25,26)18(20)21;/h1-6,18,22H,7-10H2,(H,23,24);1H
InChIKeyGYWWVMMWOAHUMH-UHFFFAOYSA-N
MW434.87 g/mol
LogP3.07
Rot. Bonds5

About 2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride

2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride (PubChem CID 120884075) has the molecular formula C18H18ClF3N2O3S and a molecular weight of 434.87 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
PubChem CID120884075
Molecular FormulaC18H18ClF3N2O3S
Molecular Weight434.87 g/mol
Exact Mass434.07
IUPAC Name2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C18H17F3N2O3S.ClH/c19-17-14-7-8-22-10-12(14)3-6-15(17)23-16(24)9-11-1-4-13(5-2-11)27(25,26)18(20)21;/h1-6,18,22H,7-10H2,(H,23,24);1H
InChIKeyGYWWVMMWOAHUMH-UHFFFAOYSA-N
XLogP3.07
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 120881649
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 120883597
4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120881033
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
3-[4-(difluoromethoxy)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 120881866
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-propan-2-yloxypropanamide
CID 120883744
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride
CID 120883299
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide
CID 120881504
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride
CID 120882759
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120882325
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120883759
2-(2-ethoxyethoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120883699

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride (CID 120884075) is 2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride is Cl.O=C(Cc1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
The InChIKey is GYWWVMMWOAHUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S.ClH/c19-17-14-7-8-22-10-12(14)3-6-15(17)23-16(24)9-11-1-4-13(5-2-11)27(25,26)18(20)21;/h1-6,18,22H,7-10H2,(H,23,24);1H.
What are the key properties of 2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride has a molecular weight of 434.87 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride is sourced from PubChem (CID 120884075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).