4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

C13H17F3N2O3S — CID 47803848

IUPAC4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCOC(C)C2)C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O3S/c1-8-7-22-11(17-8)12(20,13(14,15)16)5-10(19)18-3-4-21-9(2)6-18/h7,9,20H,3-6H2,1-2H3
InChIKeyBISWOYFMGYSWMM-UHFFFAOYSA-N
MW338.35 g/mol
LogP1.84
Rot. Bonds3

About 4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 47803848) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID47803848
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCOC(C)C2)C(F)(F)F)n1
InChIInChI=1S/C13H17F3N2O3S/c1-8-7-22-11(17-8)12(20,13(14,15)16)5-10(19)18-3-4-21-9(2)6-18/h7,9,20H,3-6H2,1-2H3
InChIKeyBISWOYFMGYSWMM-UHFFFAOYSA-N
XLogP1.84
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate
CID 47087425
4,4,4-Trifluoro-3-hydroxy-1-(4-methylazepan-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 51128894
4,4,4-Trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47074871
1-(2,6-Dimethylmorpholin-4-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47800889
4,4,4-Trifluoro-3-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47803851
4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 47803864
4,4,4-trifluoro-3-hydroxy-N-(3-methyl-2-morpholin-4-ylbutyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47804132
1-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47842429
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-(2-morpholin-4-ylpropyl)butanamide
CID 47842616
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 49072311
4-[4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]morpholine-2-carboxamide
CID 49416804
N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 51099890

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 47803848) is 4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1csc(C(O)(CC(=O)N2CCOC(C)C2)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is BISWOYFMGYSWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-8-7-22-11(17-8)12(20,13(14,15)16)5-10(19)18-3-4-21-9(2)6-18/h7,9,20H,3-6H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 338.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 47803848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).