2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide

C17H13F5N2O — CID 8897358

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F5N2O/c18-12-13(19)15(21)17(16(22)14(12)20)23-11(25)8-24-6-5-9-3-1-2-4-10(9)7-24/h1-4H,5-8H2,(H,23,25)
InChIKeyDBPSYTHSWKPYOT-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.38
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 8897358) has the molecular formula C17H13F5N2O and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
PubChem CID8897358
Molecular FormulaC17H13F5N2O
Molecular Weight356.29 g/mol
Exact Mass356.09
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F5N2O/c18-12-13(19)15(21)17(16(22)14(12)20)23-11(25)8-24-6-5-9-3-1-2-4-10(9)7-24/h1-4H,5-8H2,(H,23,25)
InChIKeyDBPSYTHSWKPYOT-UHFFFAOYSA-N
XLogP3.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-dimethylphenyl)acetamide
CID 6458103
N-(5-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 51170465
N-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2345538
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2989364
N-[2-(difluoromethylsulfanyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8519875
2-(azocan-1-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 8583785
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-phenylbenzamide
CID 2535366
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]thiophene-3-carboxamide
CID 8897472
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(9H-fluoren-1-yl)acetamide
CID 69446995
N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9031849
N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8897194
N-(4-amino-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 16794615

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 8897358) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide is O=C(CN1CCc2ccccc2C1)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The InChIKey is DBPSYTHSWKPYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N2O/c18-12-13(19)15(21)17(16(22)14(12)20)23-11(25)8-24-6-5-9-3-1-2-4-10(9)7-24/h1-4H,5-8H2,(H,23,25).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 356.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 8897358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).