N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide

C22H21F3N6O2 — CID 53372078

IUPACN-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1
InChIInChI=1S/C22H21F3N6O2/c1-26-19(32)15-3-2-4-17(9-15)29-20-27-13-28-21(30-20)31-8-7-14-10-18(6-5-16(14)11-31)33-12-22(23,24)25/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,26,32)(H,27,28,29,30)
InChIKeyISYFLWSBNQEAPX-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.48
Rot. Bonds6

About N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide

N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 53372078) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID53372078
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC NameN-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1
InChIInChI=1S/C22H21F3N6O2/c1-26-19(32)15-3-2-4-17(9-15)29-20-27-13-28-21(30-20)31-8-7-14-10-18(6-5-16(14)11-31)33-12-22(23,24)25/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,26,32)(H,27,28,29,30)
InChIKeyISYFLWSBNQEAPX-UHFFFAOYSA-N
XLogP3.48
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 53372078) is N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is ISYFLWSBNQEAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-26-19(32)15-3-2-4-17(9-15)29-20-27-13-28-21(30-20)31-8-7-14-10-18(6-5-16(14)11-31)33-12-22(23,24)25/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,26,32)(H,27,28,29,30).
What are the key properties of N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 458.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 53372078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).