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

C18H19F6N5O3 — CID 58039597

IUPACethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C18H19F6N5O3/c1-2-31-13(30)7-4-8-25-14-27-15(29-16(28-14)32-10-17(19,20)21)26-12-6-3-5-11(9-12)18(22,23)24/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,25,26,27,28,29)
InChIKeyKTOVAYRGZAYVKG-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.33
Rot. Bonds10

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

ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate (PubChem CID 58039597) has the molecular formula C18H19F6N5O3 and a molecular weight of 467.37 g/mol. Its IUPAC name is ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
PubChem CID58039597
Molecular FormulaC18H19F6N5O3
Molecular Weight467.37 g/mol
Exact Mass467.14
IUPAC Nameethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C18H19F6N5O3/c1-2-31-13(30)7-4-8-25-14-27-15(29-16(28-14)32-10-17(19,20)21)26-12-6-3-5-11(9-12)18(22,23)24/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,25,26,27,28,29)
InChIKeyKTOVAYRGZAYVKG-UHFFFAOYSA-N
XLogP4.33
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.33
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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Related Compounds

N-methyl-2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetamide
CID 87237332
4-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
4-N-[(4-iodophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 162601082
4-N-[2-(3H-indol-2-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039465
6-ethoxy-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80737984
N,N-dimethyl-4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 58039646
4-(2-phenylethenyl)-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 76670542
4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 70992647
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
CID 58040191
4-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 87237325
(4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone
CID 58039382
ethyl 2-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
CID 5244583

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate (CID 58039597) is ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate is CCOC(=O)CCCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1.
What is the InChIKey of ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate?
The InChIKey is KTOVAYRGZAYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6N5O3/c1-2-31-13(30)7-4-8-25-14-27-15(29-16(28-14)32-10-17(19,20)21)26-12-6-3-5-11(9-12)18(22,23)24/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,25,26,27,28,29).
What are the key properties of ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate?
ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate has a molecular weight of 467.37 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate is sourced from PubChem (CID 58039597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).