2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid

C20H19F3N2O5 — CID 24746935

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid
SMILESO=C(CN1CCc2ccccc2C1)Nc1ccccc1C(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C18H17F3N2O.C2H2O4/c19-18(20,21)15-7-3-4-8-16(15)22-17(24)12-23-10-9-13-5-1-2-6-14(13)11-23;3-1(4)2(5)6/h1-8H,9-12H2,(H,22,24);(H,3,4)(H,5,6)
InChIKeyCXIKNABEQOCOTQ-UHFFFAOYSA-N
MW424.38 g/mol
LogP2.86
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid (PubChem CID 24746935) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid
PubChem CID24746935
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid
SMILESO=C(CN1CCc2ccccc2C1)Nc1ccccc1C(F)(F)F.O=C(O)C(=O)O
InChIInChI=1S/C18H17F3N2O.C2H2O4/c19-18(20,21)15-7-3-4-8-16(15)22-17(24)12-23-10-9-13-5-1-2-6-14(13)11-23;3-1(4)2(5)6/h1-8H,9-12H2,(H,22,24);(H,3,4)(H,5,6)
InChIKeyCXIKNABEQOCOTQ-UHFFFAOYSA-N
XLogP2.86
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Azepan-1-yl-phenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-acetamide
CID 645470
N-ethyl-2-(4-methylpiperazin-1-yl)-N-naphthalen-1-ylacetamide;oxalic acid
CID 2997602
N-(2,4-difluorophenyl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)acetamide
CID 935039
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2474036
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2548699
2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(2-fluorophenyl)acetamide
CID 2986324
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)acetamide
CID 2990597
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylphenyl)acetamide
CID 6468687
2-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide;oxalic acid
CID 16301032
2-(4-{[(2-Fluorophenyl)carbamoyl]methyl}piperazin-1-YL)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3245837
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylamino)phenyl]acetamide
CID 2381565
N-(2-fluorophenyl)-3-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]propanamide oxalate
CID 5730634

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid (CID 24746935) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid is O=C(CN1CCc2ccccc2C1)Nc1ccccc1C(F)(F)F.O=C(O)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid?
The InChIKey is CXIKNABEQOCOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O.C2H2O4/c19-18(20,21)15-7-3-4-8-16(15)22-17(24)12-23-10-9-13-5-1-2-6-14(13)11-23;3-1(4)2(5)6/h1-8H,9-12H2,(H,22,24);(H,3,4)(H,5,6).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid has a molecular weight of 424.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide;oxalic acid is sourced from PubChem (CID 24746935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).