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

C22H21F3N6O2 — CID 154065932

IUPACN-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1
InChIInChI=1S/C22H21F3N6O2/c1-14(32)28-17-3-2-4-18(10-17)29-20-26-13-27-21(30-20)31-8-7-15-9-19(6-5-16(15)11-31)33-12-22(23,24)25/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,28,32)(H,26,27,29,30)
InChIKeyHXADMXZXMVSZMI-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.08
Rot. Bonds6

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

N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 154065932) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID154065932
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC NameN-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1
InChIInChI=1S/C22H21F3N6O2/c1-14(32)28-17-3-2-4-18(10-17)29-20-26-13-27-21(30-20)31-8-7-15-9-19(6-5-16(15)11-31)33-12-22(23,24)25/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,28,32)(H,26,27,29,30)
InChIKeyHXADMXZXMVSZMI-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68566944
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362973
N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68562690
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide
CID 45138543
2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 45138093
methyl 2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 45138834
N-[3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 90946782
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide
CID 45138398
N-[3-[[4-(6-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68564078
N-[3-[[4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 90704628
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-thiophen-2-ylacetamide
CID 68561763
N-[3-[[4-[4-(3-hydroxypropyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68567236

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 154065932) is N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCc4cc(OCC(F)(F)F)ccc4C3)n2)c1.
What is the InChIKey of N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is HXADMXZXMVSZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-14(32)28-17-3-2-4-18(10-17)29-20-26-13-27-21(30-20)31-8-7-15-9-19(6-5-16(15)11-31)33-12-22(23,24)25/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,28,32)(H,26,27,29,30).
What are the key properties of N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 458.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 154065932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).