methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate

C19H21F3N2O3S — CID 121397459

IUPACmethyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate
SMILESCOC(=O)c1cc(OC2CCN(CC(F)(F)F)CC2)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C19H21F3N2O3S/c1-12-10-23-17(28-12)13-7-14(18(25)26-2)9-16(8-13)27-15-3-5-24(6-4-15)11-19(20,21)22/h7-10,15H,3-6,11H2,1-2H3
InChIKeyZRGBPYJSJYEZGE-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.31
Rot. Bonds5

About methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate

methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate (PubChem CID 121397459) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate
PubChem CID121397459
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Namemethyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate
SMILESCOC(=O)c1cc(OC2CCN(CC(F)(F)F)CC2)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C19H21F3N2O3S/c1-12-10-23-17(28-12)13-7-14(18(25)26-2)9-16(8-13)27-15-3-5-24(6-4-15)11-19(20,21)22/h7-10,15H,3-6,11H2,1-2H3
InChIKeyZRGBPYJSJYEZGE-UHFFFAOYSA-N
XLogP4.31
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate?
The IUPAC name of methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate (CID 121397459) is methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate is COC(=O)c1cc(OC2CCN(CC(F)(F)F)CC2)cc(-c2ncc(C)s2)c1.
What is the InChIKey of methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate?
The InChIKey is ZRGBPYJSJYEZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c1-12-10-23-17(28-12)13-7-14(18(25)26-2)9-16(8-13)27-15-3-5-24(6-4-15)11-19(20,21)22/h7-10,15H,3-6,11H2,1-2H3.
What are the key properties of methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate?
methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate has a molecular weight of 414.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoate is sourced from PubChem (CID 121397459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).