methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate

C18H21F3N2O4S — CID 14347763

IUPACmethyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(O)c2csc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H21F3N2O4S/c1-11(7-12-3-5-13(6-4-12)27-9-16(25)26-2)22-8-15(24)14-10-28-17(23-14)18(19,20)21/h3-6,10-11,15,22,24H,7-9H2,1-2H3
InChIKeyRGZIDQJWEHNGQD-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.97
Rot. Bonds9

About methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate

methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate (PubChem CID 14347763) has the molecular formula C18H21F3N2O4S and a molecular weight of 418.44 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate
PubChem CID14347763
Molecular FormulaC18H21F3N2O4S
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC Namemethyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(O)c2csc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H21F3N2O4S/c1-11(7-12-3-5-13(6-4-12)27-9-16(25)26-2)22-8-15(24)14-10-28-17(23-14)18(19,20)21/h3-6,10-11,15,22,24H,7-9H2,1-2H3
InChIKeyRGZIDQJWEHNGQD-UHFFFAOYSA-N
XLogP2.97
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate (CID 14347763) is methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate is COC(=O)COc1ccc(CC(C)NCC(O)c2csc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate?
The InChIKey is RGZIDQJWEHNGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4S/c1-11(7-12-3-5-13(6-4-12)27-9-16(25)26-2)22-8-15(24)14-10-28-17(23-14)18(19,20)21/h3-6,10-11,15,22,24H,7-9H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate?
methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate has a molecular weight of 418.44 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 14347763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).