methyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate

C19H23F3N2O4S — CID 19974158

IUPACmethyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(O)c2sc(C(F)(F)F)nc2C)cc1
InChIInChI=1S/C19H23F3N2O4S/c1-11(8-13-4-6-14(7-5-13)28-10-16(26)27-3)23-9-15(25)17-12(2)24-18(29-17)19(20,21)22/h4-7,11,15,23,25H,8-10H2,1-3H3
InChIKeyYXMMACYOOAPSJC-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.28
Rot. Bonds9

About methyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate

methyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate (PubChem CID 19974158) has the molecular formula C19H23F3N2O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate
PubChem CID19974158
Molecular FormulaC19H23F3N2O4S
Molecular Weight432.46 g/mol
Exact Mass432.13
IUPAC Namemethyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(O)c2sc(C(F)(F)F)nc2C)cc1
InChIInChI=1S/C19H23F3N2O4S/c1-11(8-13-4-6-14(7-5-13)28-10-16(26)27-3)23-9-15(25)17-12(2)24-18(29-17)19(20,21)22/h4-7,11,15,23,25H,8-10H2,1-3H3
InChIKeyYXMMACYOOAPSJC-UHFFFAOYSA-N
XLogP3.28
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.28
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-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate (CID 19974158) is methyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate is COC(=O)COc1ccc(CC(C)NCC(O)c2sc(C(F)(F)F)nc2C)cc1.
What is the InChIKey of methyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate?
The InChIKey is YXMMACYOOAPSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4S/c1-11(8-13-4-6-14(7-5-13)28-10-16(26)27-3)23-9-15(25)17-12(2)24-18(29-17)19(20,21)22/h4-7,11,15,23,25H,8-10H2,1-3H3.
What are the key properties of methyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate?
methyl 2-[4-[2-[[2-hydroxy-2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate has a molecular weight of 432.46 g/mol, XLogP of 3.28, 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-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 19974158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).