2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C25H24F3N3O3 — CID 155464783

IUPAC2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NC1CN(CCOCc2ccccc2)Cc2ccccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C25H24F3N3O3/c26-25(27,28)22-11-10-20(24(33)30-22)23(32)29-21-15-31(14-18-8-4-5-9-19(18)21)12-13-34-16-17-6-2-1-3-7-17/h1-11,21H,12-16H2,(H,29,32)(H,30,33)
InChIKeyCTCVCQYUBMZJMI-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.90
Rot. Bonds7

About 2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464783) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464783
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESO=C(NC1CN(CCOCc2ccccc2)Cc2ccccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C25H24F3N3O3/c26-25(27,28)22-11-10-20(24(33)30-22)23(32)29-21-15-31(14-18-8-4-5-9-19(18)21)12-13-34-16-17-6-2-1-3-7-17/h1-11,21H,12-16H2,(H,29,32)(H,30,33)
InChIKeyCTCVCQYUBMZJMI-UHFFFAOYSA-N
XLogP3.90
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-dihydro-1H-isochromen-6-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464582
N-[7-methyl-1-(2-phenylmethoxyethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464302
N-[3,4-dihydro-1H-isochromen-7-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464590
N-{2-[(R)-2-phenyl-4-morpholinyl]ethyl}o-(trifluoromethyl)benzamide
CID 51866421
N-(2-(2-phenylmorpholino)ethyl)-2-(trifluoromethyl)benzamide
CID 16892428
N-(3-(2-phenylmorpholino)propyl)-2-(trifluoromethyl)benzamide
CID 16892523
(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460253
(7S,9aR)-2-[(2-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461246
(7S,9aR)-2-[(3-fluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461604
6-(morpholin-4-ylmethyl)-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide
CID 126465577
(3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 11690574
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 17966684

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of 2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464783) is 2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is O=C(NC1CN(CCOCc2ccccc2)Cc2ccccc21)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is CTCVCQYUBMZJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c26-25(27,28)22-11-10-20(24(33)30-22)23(32)29-21-15-31(14-18-8-4-5-9-19(18)21)12-13-34-16-17-6-2-1-3-7-17/h1-11,21H,12-16H2,(H,29,32)(H,30,33).
What are the key properties of 2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 471.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[2-(2-phenylmethoxyethyl)-3,4-dihydro-1H-isoquinolin-4-yl]-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).