methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate

C17H16ClF3N2O3S — CID 124740294

IUPACmethyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C[C@@H](c3cccc(C(F)(F)F)c3)OC[C@H]2C)nc1Cl
InChIInChI=1S/C17H16ClF3N2O3S/c1-9-8-26-12(10-4-3-5-11(6-10)17(19,20)21)7-23(9)16-22-14(18)13(27-16)15(24)25-2/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyUNLJLFFNASQVSU-SKDRFNHKSA-N
MW420.84 g/mol
LogP4.57
Rot. Bonds3

About methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 124740294) has the molecular formula C17H16ClF3N2O3S and a molecular weight of 420.84 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID124740294
Molecular FormulaC17H16ClF3N2O3S
Molecular Weight420.84 g/mol
Exact Mass420.05
IUPAC Namemethyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C[C@@H](c3cccc(C(F)(F)F)c3)OC[C@H]2C)nc1Cl
InChIInChI=1S/C17H16ClF3N2O3S/c1-9-8-26-12(10-4-3-5-11(6-10)17(19,20)21)7-23(9)16-22-14(18)13(27-16)15(24)25-2/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m1/s1
InChIKeyUNLJLFFNASQVSU-SKDRFNHKSA-N
XLogP4.57
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate (CID 124740294) is methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C[C@@H](c3cccc(C(F)(F)F)c3)OC[C@H]2C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is UNLJLFFNASQVSU-SKDRFNHKSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3S/c1-9-8-26-12(10-4-3-5-11(6-10)17(19,20)21)7-23(9)16-22-14(18)13(27-16)15(24)25-2/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 420.84 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(2R,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 124740294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).