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

C26H26ClF3N2O5S — CID 14372863

IUPACmethyl 2-[4-[2-[2-(3-chlorophenyl)-2-hydroxy-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)(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C26H26ClF3N2O5S/c1-16(10-17-6-8-20(9-7-17)36-13-23(33)35-2)32-12-22(21-14-38-24(31-21)26(28,29)30)37-25(34,15-32)18-4-3-5-19(27)11-18/h3-9,11,14,16,22,34H,10,12-13,15H2,1-2H3
InChIKeyQVWHPGYTKYGNCR-UHFFFAOYSA-N
MW571.02 g/mol
LogP5.22
Rot. Bonds8

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

methyl 2-[4-[2-[2-(3-chlorophenyl)-2-hydroxy-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate (PubChem CID 14372863) has the molecular formula C26H26ClF3N2O5S and a molecular weight of 571.02 g/mol. Its IUPAC name is methyl 2-[4-[2-[2-(3-chlorophenyl)-2-hydroxy-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[2-(3-chlorophenyl)-2-hydroxy-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate
PubChem CID14372863
Molecular FormulaC26H26ClF3N2O5S
Molecular Weight571.02 g/mol
Exact Mass570.12
IUPAC Namemethyl 2-[4-[2-[2-(3-chlorophenyl)-2-hydroxy-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)(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C26H26ClF3N2O5S/c1-16(10-17-6-8-20(9-7-17)36-13-23(33)35-2)32-12-22(21-14-38-24(31-21)26(28,29)30)37-25(34,15-32)18-4-3-5-19(27)11-18/h3-9,11,14,16,22,34H,10,12-13,15H2,1-2H3
InChIKeyQVWHPGYTKYGNCR-UHFFFAOYSA-N
XLogP5.22
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.02
LogP ≤ 55.22
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-(3-chlorophenyl)-2-hydroxy-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[2-(3-chlorophenyl)-2-hydroxy-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate (CID 14372863) is methyl 2-[4-[2-[2-(3-chlorophenyl)-2-hydroxy-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-(3-chlorophenyl)-2-hydroxy-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[2-(3-chlorophenyl)-2-hydroxy-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)(c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of methyl 2-[4-[2-[2-(3-chlorophenyl)-2-hydroxy-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
The InChIKey is QVWHPGYTKYGNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N2O5S/c1-16(10-17-6-8-20(9-7-17)36-13-23(33)35-2)32-12-22(21-14-38-24(31-21)26(28,29)30)37-25(34,15-32)18-4-3-5-19(27)11-18/h3-9,11,14,16,22,34H,10,12-13,15H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[2-(3-chlorophenyl)-2-hydroxy-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
methyl 2-[4-[2-[2-(3-chlorophenyl)-2-hydroxy-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate has a molecular weight of 571.02 g/mol, XLogP of 5.22, 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-(3-chlorophenyl)-2-hydroxy-6-[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate is sourced from PubChem (CID 14372863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).