2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C20H17F3N2O — CID 10451016

IUPAC2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1cc2c(CC(=O)NCc3ccc(C(F)(F)F)cc3)cccc2cn1
InChIInChI=1S/C20H17F3N2O/c1-13-9-18-15(3-2-4-16(18)12-24-13)10-19(26)25-11-14-5-7-17(8-6-14)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,25,26)
InChIKeyKBNVVBSDZOHEDV-UHFFFAOYSA-N
MW358.36 g/mol
LogP4.42
Rot. Bonds4

About 2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 10451016) has the molecular formula C20H17F3N2O and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID10451016
Molecular FormulaC20H17F3N2O
Molecular Weight358.36 g/mol
Exact Mass358.13
IUPAC Name2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1cc2c(CC(=O)NCc3ccc(C(F)(F)F)cc3)cccc2cn1
InChIInChI=1S/C20H17F3N2O/c1-13-9-18-15(3-2-4-16(18)12-24-13)10-19(26)25-11-14-5-7-17(8-6-14)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,25,26)
InChIKeyKBNVVBSDZOHEDV-UHFFFAOYSA-N
XLogP4.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 10451016) is 2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is Cc1cc2c(CC(=O)NCc3ccc(C(F)(F)F)cc3)cccc2cn1.
What is the InChIKey of 2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is KBNVVBSDZOHEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O/c1-13-9-18-15(3-2-4-16(18)12-24-13)10-19(26)25-11-14-5-7-17(8-6-14)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,25,26).
What are the key properties of 2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 358.36 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylisoquinolin-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 10451016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).