2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide

C28H22F6N2O2 — CID 10256518

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide
SMILESCN(Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H22F6N2O2/c1-35(24(37)14-17-12-19(27(29,30)31)15-20(13-17)28(32,33)34)16-23-25(18-8-4-3-5-9-18)21-10-6-7-11-22(21)26(38)36(23)2/h3-13,15H,14,16H2,1-2H3
InChIKeyZLHJSSWGGGILPU-UHFFFAOYSA-N
MW532.48 g/mol
LogP6.44
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide (PubChem CID 10256518) has the molecular formula C28H22F6N2O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide
PubChem CID10256518
Molecular FormulaC28H22F6N2O2
Molecular Weight532.48 g/mol
Exact Mass532.16
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide
SMILESCN(Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H22F6N2O2/c1-35(24(37)14-17-12-19(27(29,30)31)15-20(13-17)28(32,33)34)16-23-25(18-8-4-3-5-9-18)21-10-6-7-11-22(21)26(38)36(23)2/h3-13,15H,14,16H2,1-2H3
InChIKeyZLHJSSWGGGILPU-UHFFFAOYSA-N
XLogP6.44
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide with MolForge

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Related Compounds

Bunaftine
CID 36131
3-(Aminomethyl)-2-isobutyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-6-carboxamide
CID 9928326
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
N,2-Dimethyl-N-[3,5-bis(trifluoromethyl)benzyl]-1-oxo-4-(4-fluorophenyl)-1,2-dihydroisoquinoline-3-carboxamide
CID 9984665
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
5-Methyl-3-[4-(Piperazin-1-Ylmethyl)phenyl]isoquinolin-1(2h)-One
CID 71737385
(2,6-Dimethyl-phenyl)-(4-methyl-4-{3-methyl-4-[1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
CID 456375
4-fluoro-N-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]benzamide
CID 56683775
N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)benzamide
CID 16292621
1-Methyl-4-(1-naphthoyl)-1,4-diazepane
CID 17127021
N-[1-(2-fluorobenzyl)piperidin-3-yl]-N,3,5-trimethylbenzamide
CID 23723670
Piperazine, 1-(2-fluorobenzoyl)-4-diphenylacetyl-
CID 579768

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide (CID 10256518) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide is CN(Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide?
The InChIKey is ZLHJSSWGGGILPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N2O2/c1-35(24(37)14-17-12-19(27(29,30)31)15-20(13-17)28(32,33)34)16-23-25(18-8-4-3-5-9-18)21-10-6-7-11-22(21)26(38)36(23)2/h3-13,15H,14,16H2,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide has a molecular weight of 532.48 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]acetamide is sourced from PubChem (CID 10256518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).