6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine

C27H32F3N7O2 — CID 117088707

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C27H32F3N7O2/c1-3-36(4-2)25-32-24(31-16-19-6-5-7-21(14-19)27(28,29)30)33-26(34-25)37-12-10-35(11-13-37)17-20-8-9-22-23(15-20)39-18-38-22/h5-9,14-15H,3-4,10-13,16-18H2,1-2H3,(H,31,32,33,34)
InChIKeyPXYQKXZPFFMMAZ-UHFFFAOYSA-N
MW543.59 g/mol
LogP4.40
Rot. Bonds9

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 117088707) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID117088707
Molecular FormulaC27H32F3N7O2
Molecular Weight543.59 g/mol
Exact Mass543.26
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C27H32F3N7O2/c1-3-36(4-2)25-32-24(31-16-19-6-5-7-21(14-19)27(28,29)30)33-26(34-25)37-12-10-35(11-13-37)17-20-8-9-22-23(15-20)39-18-38-22/h5-9,14-15H,3-4,10-13,16-18H2,1-2H3,(H,31,32,33,34)
InChIKeyPXYQKXZPFFMMAZ-UHFFFAOYSA-N
XLogP4.40
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine (CID 117088707) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(NCc2cccc(C(F)(F)F)c2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is PXYQKXZPFFMMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-3-36(4-2)25-32-24(31-16-19-6-5-7-21(14-19)27(28,29)30)33-26(34-25)37-12-10-35(11-13-37)17-20-8-9-22-23(15-20)39-18-38-22/h5-9,14-15H,3-4,10-13,16-18H2,1-2H3,(H,31,32,33,34).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 543.59 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 117088707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).