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

C23H23F3N6O2 — CID 121312608

IUPACN-methyl-3-[[4-[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCCC(F)(F)F)ccc4C3)n2)c1
InChIInChI=1S/C23H23F3N6O2/c1-27-20(33)16-3-2-4-18(11-16)30-21-28-14-29-22(31-21)32-9-7-15-12-19(6-5-17(15)13-32)34-10-8-23(24,25)26/h2-6,11-12,14H,7-10,13H2,1H3,(H,27,33)(H,28,29,30,31)
InChIKeyRVJPBMKYGSUDAH-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.87
Rot. Bonds7

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

N-methyl-3-[[4-[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 121312608) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is N-methyl-3-[[4-[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID121312608
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC NameN-methyl-3-[[4-[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCCC(F)(F)F)ccc4C3)n2)c1
InChIInChI=1S/C23H23F3N6O2/c1-27-20(33)16-3-2-4-18(11-16)30-21-28-14-29-22(31-21)32-9-7-15-12-19(6-5-17(15)13-32)34-10-8-23(24,25)26/h2-6,11-12,14H,7-10,13H2,1H3,(H,27,33)(H,28,29,30,31)
InChIKeyRVJPBMKYGSUDAH-UHFFFAOYSA-N
XLogP3.87
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.87
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-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 121312608) is N-methyl-3-[[4-[6-(3,3,3-trifluoropropoxy)-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-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCCC(F)(F)F)ccc4C3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is RVJPBMKYGSUDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-27-20(33)16-3-2-4-18(11-16)30-21-28-14-29-22(31-21)32-9-7-15-12-19(6-5-17(15)13-32)34-10-8-23(24,25)26/h2-6,11-12,14H,7-10,13H2,1H3,(H,27,33)(H,28,29,30,31).
What are the key properties of N-methyl-3-[[4-[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[6-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 472.47 g/mol, XLogP of 3.87, 7 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-(3,3,3-trifluoropropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 121312608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).