tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate

C16H19ClF3N3O4 — CID 141225730

IUPACtert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate
SMILESCC1=C(CCC(=O)OC(C)(C)C)ON(Nc2ccc(C(F)(F)F)c(Cl)n2)O1
InChIInChI=1S/C16H19ClF3N3O4/c1-9-11(6-8-13(24)25-15(2,3)4)27-23(26-9)22-12-7-5-10(14(17)21-12)16(18,19)20/h5,7H,6,8H2,1-4H3,(H,21,22)
InChIKeyQGCWADLINVEDFB-UHFFFAOYSA-N
MW409.79 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate

tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate (PubChem CID 141225730) has the molecular formula C16H19ClF3N3O4 and a molecular weight of 409.79 g/mol. Its IUPAC name is tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate
PubChem CID141225730
Molecular FormulaC16H19ClF3N3O4
Molecular Weight409.79 g/mol
Exact Mass409.10
IUPAC Nametert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate
SMILESCC1=C(CCC(=O)OC(C)(C)C)ON(Nc2ccc(C(F)(F)F)c(Cl)n2)O1
InChIInChI=1S/C16H19ClF3N3O4/c1-9-11(6-8-13(24)25-15(2,3)4)27-23(26-9)22-12-7-5-10(14(17)21-12)16(18,19)20/h5,7H,6,8H2,1-4H3,(H,21,22)
InChIKeyQGCWADLINVEDFB-UHFFFAOYSA-N
XLogP4.61
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.79
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]-N-methylpropanamide
CID 172734308
tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane
CID 177168278
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(5,5-dimethyl-3-oxohexyl)-4-methylpyrrole-2,5-dione
CID 25104349
tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 119081533
3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid
CID 175879458
diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate
CID 136644841
3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 59300473
3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid
CID 87761434
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2H-pyrrol-5-one
CID 177168003
N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methanesulfonamide
CID 134121414
tert-butyl 3-[6-methyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]propanoate
CID 86623615
1-[5-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-hydroxy-2-methylpentyl]pyrrolidine-2,5-dione
CID 87263570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate (CID 141225730) is tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate is CC1=C(CCC(=O)OC(C)(C)C)ON(Nc2ccc(C(F)(F)F)c(Cl)n2)O1.
What is the InChIKey of tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate?
The InChIKey is QGCWADLINVEDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O4/c1-9-11(6-8-13(24)25-15(2,3)4)27-23(26-9)22-12-7-5-10(14(17)21-12)16(18,19)20/h5,7H,6,8H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate?
tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate has a molecular weight of 409.79 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate is sourced from PubChem (CID 141225730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).