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

C28H22F6N2O2 — CID 10030004

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

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide (PubChem CID 10030004) has the molecular formula C28H22F6N2O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide
PubChem CID10030004
Molecular FormulaC28H22F6N2O2
Molecular Weight532.48 g/mol
Exact Mass532.16
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C28H22F6N2O2/c1-35(16-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34)24(37)15-23-25(18-8-4-3-5-9-18)21-10-6-7-11-22(21)26(38)36(23)2/h3-14H,15-16H2,1-2H3
InChIKeySLAOVGOAOZJZKV-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

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide (CID 10030004) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide?
The InChIKey is SLAOVGOAOZJZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N2O2/c1-35(16-17-12-19(27(29,30)31)14-20(13-17)28(32,33)34)24(37)15-23-25(18-8-4-3-5-9-18)21-10-6-7-11-22(21)26(38)36(23)2/h3-14H,15-16H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)acetamide is sourced from PubChem (CID 10030004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).