N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C21H19F3N6O — CID 68566944

IUPACN-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)n2)c1
InChIInChI=1S/C21H19F3N6O/c1-13(31)27-17-3-2-4-18(10-17)28-19-25-12-26-20(29-19)30-8-7-14-5-6-16(21(22,23)24)9-15(14)11-30/h2-6,9-10,12H,7-8,11H2,1H3,(H,27,31)(H,25,26,28,29)
InChIKeyMEJAIAMNIQAXOM-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.16
Rot. Bonds4

About N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 68566944) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID68566944
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC NameN-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)n2)c1
InChIInChI=1S/C21H19F3N6O/c1-13(31)27-17-3-2-4-18(10-17)28-19-25-12-26-20(29-19)30-8-7-14-5-6-16(21(22,23)24)9-15(14)11-30/h2-6,9-10,12H,7-8,11H2,1H3,(H,27,31)(H,25,26,28,29)
InChIKeyMEJAIAMNIQAXOM-UHFFFAOYSA-N
XLogP4.16
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 154065932
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-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68562690
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-[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-methylsulfonylacetamide
CID 45138543
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-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362921
N-[3-[[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68522714
N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68564241

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 68566944) is N-[3-[[4-[7-(trifluoromethyl)-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-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)n2)c1.
What is the InChIKey of N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is MEJAIAMNIQAXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-13(31)27-17-3-2-4-18(10-17)28-19-25-12-26-20(29-19)30-8-7-14-5-6-16(21(22,23)24)9-15(14)11-30/h2-6,9-10,12H,7-8,11H2,1H3,(H,27,31)(H,25,26,28,29).
What are the key properties of N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 428.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 68566944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).