propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate

C19H21F6N5O3 — CID 58039946

IUPACpropyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
SMILESCCCOC(=O)CCCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C19H21F6N5O3/c1-2-9-32-14(31)7-4-8-26-15-28-16(30-17(29-15)33-11-18(20,21)22)27-13-6-3-5-12(10-13)19(23,24)25/h3,5-6,10H,2,4,7-9,11H2,1H3,(H2,26,27,28,29,30)
InChIKeyOSQMMIKRKPSCOA-UHFFFAOYSA-N
MW481.40 g/mol
LogP4.72
Rot. Bonds11

About propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate

propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate (PubChem CID 58039946) has the molecular formula C19H21F6N5O3 and a molecular weight of 481.40 g/mol. Its IUPAC name is propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate.

Molecular Properties

Compound Namepropyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
PubChem CID58039946
Molecular FormulaC19H21F6N5O3
Molecular Weight481.40 g/mol
Exact Mass481.15
IUPAC Namepropyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
SMILESCCCOC(=O)CCCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C19H21F6N5O3/c1-2-9-32-14(31)7-4-8-26-15-28-16(30-17(29-15)33-11-18(20,21)22)27-13-6-3-5-12(10-13)19(23,24)25/h3,5-6,10H,2,4,7-9,11H2,1H3,(H2,26,27,28,29,30)
InChIKeyOSQMMIKRKPSCOA-UHFFFAOYSA-N
XLogP4.72
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate?
The IUPAC name of propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate (CID 58039946) is propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate.
What is the SMILES notation for propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate?
The canonical SMILES for propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate is CCCOC(=O)CCCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1.
What is the InChIKey of propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate?
The InChIKey is OSQMMIKRKPSCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6N5O3/c1-2-9-32-14(31)7-4-8-26-15-28-16(30-17(29-15)33-11-18(20,21)22)27-13-6-3-5-12(10-13)19(23,24)25/h3,5-6,10H,2,4,7-9,11H2,1H3,(H2,26,27,28,29,30).
What are the key properties of propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate?
propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate has a molecular weight of 481.40 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate is sourced from PubChem (CID 58039946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).