trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium

C20H22F3N4OS+ — CID 156518290

IUPACtrimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium
SMILESC[N+](C)(C)CCOc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C20H22F3N4OS/c1-27(2,3)9-10-28-18-11-14(7-8-24-18)17-13-29-19(26-17)25-16-6-4-5-15(12-16)20(21,22)23/h4-8,11-13H,9-10H2,1-3H3,(H,25,26)/q+1
InChIKeyARBKOJQDLLQPEJ-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.05
Rot. Bonds7

About trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium

trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium (PubChem CID 156518290) has the molecular formula C20H22F3N4OS+ and a molecular weight of 423.48 g/mol. Its IUPAC name is trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium
PubChem CID156518290
Molecular FormulaC20H22F3N4OS+
Molecular Weight423.48 g/mol
Exact Mass423.15
IUPAC Nametrimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium
SMILESC[N+](C)(C)CCOc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C20H22F3N4OS/c1-27(2,3)9-10-28-18-11-14(7-8-24-18)17-13-29-19(26-17)25-16-6-4-5-15(12-16)20(21,22)23/h4-8,11-13H,9-10H2,1-3H3,(H,25,26)/q+1
InChIKeyARBKOJQDLLQPEJ-UHFFFAOYSA-N
XLogP5.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium (CID 156518290) is trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium is C[N+](C)(C)CCOc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.
What is the InChIKey of trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium?
The InChIKey is ARBKOJQDLLQPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N4OS/c1-27(2,3)9-10-28-18-11-14(7-8-24-18)17-13-29-19(26-17)25-16-6-4-5-15(12-16)20(21,22)23/h4-8,11-13H,9-10H2,1-3H3,(H,25,26)/q+1.
What are the key properties of trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium?
trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium has a molecular weight of 423.48 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium is sourced from PubChem (CID 156518290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).