3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide

C25H19F3N2O3 — CID 59579585

IUPAC3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc3c(=O)n(Cc4ccc(OC(F)(F)F)cc4)ccc23)c1
InChIInChI=1S/C25H19F3N2O3/c1-16-4-2-5-18(14-16)23(31)29-22-7-3-6-21-20(22)12-13-30(24(21)32)15-17-8-10-19(11-9-17)33-25(26,27)28/h2-14H,15H2,1H3,(H,29,31)
InChIKeyOELQNZVZEQSGOO-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.51
Rot. Bonds5

About 3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide

3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide (PubChem CID 59579585) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
PubChem CID59579585
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc3c(=O)n(Cc4ccc(OC(F)(F)F)cc4)ccc23)c1
InChIInChI=1S/C25H19F3N2O3/c1-16-4-2-5-18(14-16)23(31)29-22-7-3-6-21-20(22)12-13-30(24(21)32)15-17-8-10-19(11-9-17)33-25(26,27)28/h2-14H,15H2,1H3,(H,29,31)
InChIKeyOELQNZVZEQSGOO-UHFFFAOYSA-N
XLogP5.51
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide?
The IUPAC name of 3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide (CID 59579585) is 3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide?
The canonical SMILES for 3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide is Cc1cccc(C(=O)Nc2cccc3c(=O)n(Cc4ccc(OC(F)(F)F)cc4)ccc23)c1.
What is the InChIKey of 3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide?
The InChIKey is OELQNZVZEQSGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-16-4-2-5-18(14-16)23(31)29-22-7-3-6-21-20(22)12-13-30(24(21)32)15-17-8-10-19(11-9-17)33-25(26,27)28/h2-14H,15H2,1H3,(H,29,31).
What are the key properties of 3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide?
3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide has a molecular weight of 452.43 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]benzamide is sourced from PubChem (CID 59579585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).