(3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

C14H19F3N2O3S — CID 52535743

IUPAC(3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc([C@](O)(CC(=O)N2C[C@@H](C)O[C@H](C)C2)C(F)(F)F)n1
InChIInChI=1S/C14H19F3N2O3S/c1-8-7-23-12(18-8)13(21,14(15,16)17)4-11(20)19-5-9(2)22-10(3)6-19/h7,9-10,21H,4-6H2,1-3H3/t9-,10-,13-/m1/s1
InChIKeyPIEWQOBYERQTLG-GIPNMCIBSA-N
MW352.38 g/mol
LogP2.23
Rot. Bonds3

About (3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

(3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 52535743) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is (3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID52535743
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name(3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc([C@](O)(CC(=O)N2C[C@@H](C)O[C@H](C)C2)C(F)(F)F)n1
InChIInChI=1S/C14H19F3N2O3S/c1-8-7-23-12(18-8)13(21,14(15,16)17)4-11(20)19-5-9(2)22-10(3)6-19/h7,9-10,21H,4-6H2,1-3H3/t9-,10-,13-/m1/s1
InChIKeyPIEWQOBYERQTLG-GIPNMCIBSA-N
XLogP2.23
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of (3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 52535743) is (3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for (3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for (3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1csc([C@](O)(CC(=O)N2C[C@@H](C)O[C@H](C)C2)C(F)(F)F)n1.
What is the InChIKey of (3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is PIEWQOBYERQTLG-GIPNMCIBSA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c1-8-7-23-12(18-8)13(21,14(15,16)17)4-11(20)19-5-9(2)22-10(3)6-19/h7,9-10,21H,4-6H2,1-3H3/t9-,10-,13-/m1/s1.
What are the key properties of (3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
(3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 352.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 52535743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).