methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate

C26H27F3N2O5S — CID 14347783

IUPACmethyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)N2CC(c3csc(C(F)(F)F)n3)OC(O)(c3ccccc3)C2)cc1
InChIInChI=1S/C26H27F3N2O5S/c1-17(12-18-8-10-20(11-9-18)35-14-23(32)34-2)31-13-22(21-15-37-24(30-21)26(27,28)29)36-25(33,16-31)19-6-4-3-5-7-19/h3-11,15,17,22,33H,12-14,16H2,1-2H3
InChIKeyIKBMWAXYBOFUHY-UHFFFAOYSA-N
MW536.57 g/mol
LogP4.56
Rot. Bonds8

About methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate

methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate (PubChem CID 14347783) has the molecular formula C26H27F3N2O5S and a molecular weight of 536.57 g/mol. Its IUPAC name is methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate
PubChem CID14347783
Molecular FormulaC26H27F3N2O5S
Molecular Weight536.57 g/mol
Exact Mass536.16
IUPAC Namemethyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)N2CC(c3csc(C(F)(F)F)n3)OC(O)(c3ccccc3)C2)cc1
InChIInChI=1S/C26H27F3N2O5S/c1-17(12-18-8-10-20(11-9-18)35-14-23(32)34-2)31-13-22(21-15-37-24(30-21)26(27,28)29)36-25(33,16-31)19-6-4-3-5-7-19/h3-11,15,17,22,33H,12-14,16H2,1-2H3
InChIKeyIKBMWAXYBOFUHY-UHFFFAOYSA-N
XLogP4.56
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate (CID 14347783) is methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate is COC(=O)COc1ccc(CC(C)N2CC(c3csc(C(F)(F)F)n3)OC(O)(c3ccccc3)C2)cc1.
What is the InChIKey of methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
The InChIKey is IKBMWAXYBOFUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5S/c1-17(12-18-8-10-20(11-9-18)35-14-23(32)34-2)31-13-22(21-15-37-24(30-21)26(27,28)29)36-25(33,16-31)19-6-4-3-5-7-19/h3-11,15,17,22,33H,12-14,16H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate has a molecular weight of 536.57 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[2-hydroxy-2-phenyl-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate is sourced from PubChem (CID 14347783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).