4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

C21H22ClF3N6O2 — CID 58039445

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)n2)o1
InChIInChI=1S/C21H22ClF3N6O2/c1-14-5-6-17(33-14)12-26-18-27-19(29-20(28-18)32-13-21(23,24)25)31-9-7-30(8-10-31)16-4-2-3-15(22)11-16/h2-6,11H,7-10,12-13H2,1H3,(H,26,27,28,29)
InChIKeyKAMYZMJGTZOVGG-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.31
Rot. Bonds7

About 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (PubChem CID 58039445) has the molecular formula C21H22ClF3N6O2 and a molecular weight of 482.89 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
PubChem CID58039445
Molecular FormulaC21H22ClF3N6O2
Molecular Weight482.89 g/mol
Exact Mass482.14
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESCc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)n2)o1
InChIInChI=1S/C21H22ClF3N6O2/c1-14-5-6-17(33-14)12-26-18-27-19(29-20(28-18)32-13-21(23,24)25)31-9-7-30(8-10-31)16-4-2-3-15(22)11-16/h2-6,11H,7-10,12-13H2,1H3,(H,26,27,28,29)
InChIKeyKAMYZMJGTZOVGG-UHFFFAOYSA-N
XLogP4.31
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (CID 58039445) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is Cc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)n2)o1.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The InChIKey is KAMYZMJGTZOVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6O2/c1-14-5-6-17(33-14)12-26-18-27-19(29-20(28-18)32-13-21(23,24)25)31-9-7-30(8-10-31)16-4-2-3-15(22)11-16/h2-6,11H,7-10,12-13H2,1H3,(H,26,27,28,29).
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine has a molecular weight of 482.89 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(5-methylfuran-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 58039445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).