ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

C24H27F3N6O4 — CID 67074810

IUPACethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(NCc3ccc(OCCCN)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C24H27F3N6O4/c1-2-35-20(34)17-6-8-18(9-7-17)30-22-31-21(32-23(33-22)37-15-24(25,26)27)29-14-16-4-10-19(11-5-16)36-13-3-12-28/h4-11H,2-3,12-15,28H2,1H3,(H2,29,30,31,32,33)
InChIKeyDDHMMAKZXDXVJX-UHFFFAOYSA-N
MW520.51 g/mol
LogP4.07
Rot. Bonds13

About ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 67074810) has the molecular formula C24H27F3N6O4 and a molecular weight of 520.51 g/mol. Its IUPAC name is ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID67074810
Molecular FormulaC24H27F3N6O4
Molecular Weight520.51 g/mol
Exact Mass520.20
IUPAC Nameethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(NCc3ccc(OCCCN)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C24H27F3N6O4/c1-2-35-20(34)17-6-8-18(9-7-17)30-22-31-21(32-23(33-22)37-15-24(25,26)27)29-14-16-4-10-19(11-5-16)36-13-3-12-28/h4-11H,2-3,12-15,28H2,1H3,(H2,29,30,31,32,33)
InChIKeyDDHMMAKZXDXVJX-UHFFFAOYSA-N
XLogP4.07
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate (CID 67074810) is ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(NCc3ccc(OCCCN)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is DDHMMAKZXDXVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O4/c1-2-35-20(34)17-6-8-18(9-7-17)30-22-31-21(32-23(33-22)37-15-24(25,26)27)29-14-16-4-10-19(11-5-16)36-13-3-12-28/h4-11H,2-3,12-15,28H2,1H3,(H2,29,30,31,32,33).
What are the key properties of ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 520.51 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 67074810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).