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

C24H23F6N3O5S2 — CID 14347785

IUPACmethyl 2-[4-[2-[2-hydroxy-2,6-bis[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)(c3csc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C24H23F6N3O5S2/c1-13(7-14-3-5-15(6-4-14)37-9-19(34)36-2)33-8-17(16-10-39-20(31-16)23(25,26)27)38-22(35,12-33)18-11-40-21(32-18)24(28,29)30/h3-6,10-11,13,17,35H,7-9,12H2,1-2H3
InChIKeyMMNFDUUFGTXKSA-UHFFFAOYSA-N
MW611.59 g/mol
LogP5.04
Rot. Bonds8

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

methyl 2-[4-[2-[2-hydroxy-2,6-bis[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate (PubChem CID 14347785) has the molecular formula C24H23F6N3O5S2 and a molecular weight of 611.59 g/mol. Its IUPAC name is methyl 2-[4-[2-[2-hydroxy-2,6-bis[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[2-hydroxy-2,6-bis[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate
PubChem CID14347785
Molecular FormulaC24H23F6N3O5S2
Molecular Weight611.59 g/mol
Exact Mass611.10
IUPAC Namemethyl 2-[4-[2-[2-hydroxy-2,6-bis[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)(c3csc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C24H23F6N3O5S2/c1-13(7-14-3-5-15(6-4-14)37-9-19(34)36-2)33-8-17(16-10-39-20(31-16)23(25,26)27)38-22(35,12-33)18-11-40-21(32-18)24(28,29)30/h3-6,10-11,13,17,35H,7-9,12H2,1-2H3
InChIKeyMMNFDUUFGTXKSA-UHFFFAOYSA-N
XLogP5.04
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[2-hydroxy-2,6-bis[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[2-hydroxy-2,6-bis[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate (CID 14347785) is methyl 2-[4-[2-[2-hydroxy-2,6-bis[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-2,6-bis[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[2-hydroxy-2,6-bis[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)(c3csc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of methyl 2-[4-[2-[2-hydroxy-2,6-bis[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
The InChIKey is MMNFDUUFGTXKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O5S2/c1-13(7-14-3-5-15(6-4-14)37-9-19(34)36-2)33-8-17(16-10-39-20(31-16)23(25,26)27)38-22(35,12-33)18-11-40-21(32-18)24(28,29)30/h3-6,10-11,13,17,35H,7-9,12H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[2-hydroxy-2,6-bis[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate?
methyl 2-[4-[2-[2-hydroxy-2,6-bis[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate has a molecular weight of 611.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[2-hydroxy-2,6-bis[2-(trifluoromethyl)-1,3-thiazol-4-yl]morpholin-4-yl]propyl]phenoxy]acetate is sourced from PubChem (CID 14347785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).