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

C13H17F3N2O3S — CID 52910532

IUPAC(3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc([C@@](O)(CC(=O)N2CCO[C@@H](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/t9-,12-/m0/s1
InChIKeyBISWOYFMGYSWMM-CABZTGNLSA-N
MW338.35 g/mol
LogP1.84
Rot. Bonds3

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

(3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 52910532) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID52910532
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name(3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc([C@@](O)(CC(=O)N2CCO[C@@H](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/t9-,12-/m0/s1
InChIKeyBISWOYFMGYSWMM-CABZTGNLSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 52910532) is (3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1csc([C@@](O)(CC(=O)N2CCO[C@@H](C)C2)C(F)(F)F)n1.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is BISWOYFMGYSWMM-CABZTGNLSA-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/t9-,12-/m0/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
(3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-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 (3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 52910532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).