2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

C27H25F3N2O3 — CID 46113318

IUPAC2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C27H25F3N2O3/c1-35-15-14-32-24(19-9-3-2-4-10-19)23(21-12-5-6-13-22(21)26(32)34)25(33)31-17-18-8-7-11-20(16-18)27(28,29)30/h2-13,16,23-24H,14-15,17H2,1H3,(H,31,33)
InChIKeyYSAZWMVOPIAPOS-UHFFFAOYSA-N
MW482.50 g/mol
LogP4.95
Rot. Bonds7

About 2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46113318) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46113318
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C27H25F3N2O3/c1-35-15-14-32-24(19-9-3-2-4-10-19)23(21-12-5-6-13-22(21)26(32)34)25(33)31-17-18-8-7-11-20(16-18)27(28,29)30/h2-13,16,23-24H,14-15,17H2,1H3,(H,31,33)
InChIKeyYSAZWMVOPIAPOS-UHFFFAOYSA-N
XLogP4.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 10006385
2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113377
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020434
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93135594
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 42883093
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
(3S,4S)-2-(2-methoxyethyl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020505
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 4082096
3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143540010
(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 139206283

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 46113318) is 2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)NCc2cccc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of 2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is YSAZWMVOPIAPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-35-15-14-32-24(19-9-3-2-4-10-19)23(21-12-5-6-13-22(21)26(32)34)25(33)31-17-18-8-7-11-20(16-18)27(28,29)30/h2-13,16,23-24H,14-15,17H2,1H3,(H,31,33).
What are the key properties of 2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46113318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).