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

C18H18F4N2O3S — CID 97008416

IUPAC(3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc([C@](O)(CC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)C(F)(F)F)n1
InChIInChI=1S/C18H18F4N2O3S/c1-11-10-28-16(23-11)17(26,18(20,21)22)8-15(25)24-6-7-27-14(9-24)12-2-4-13(19)5-3-12/h2-5,10,14,26H,6-9H2,1H3/t14-,17+/m0/s1
InChIKeyXKQAFJWPPUPPEW-WMLDXEAASA-N
MW418.41 g/mol
LogP3.33
Rot. Bonds4

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

(3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 97008416) has the molecular formula C18H18F4N2O3S and a molecular weight of 418.41 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID97008416
Molecular FormulaC18H18F4N2O3S
Molecular Weight418.41 g/mol
Exact Mass418.10
IUPAC Name(3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc([C@](O)(CC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)C(F)(F)F)n1
InChIInChI=1S/C18H18F4N2O3S/c1-11-10-28-16(23-11)17(26,18(20,21)22)8-15(25)24-6-7-27-14(9-24)12-2-4-13(19)5-3-12/h2-5,10,14,26H,6-9H2,1H3/t14-,17+/m0/s1
InChIKeyXKQAFJWPPUPPEW-WMLDXEAASA-N
XLogP3.33
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 95203477
(3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119174349
3-[2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropanoic acid
CID 62231452
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
2-chloro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 51889846
1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-2-(2-methylphenyl)ethanone
CID 38372872
2-(4-fluorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboxamide
CID 55792890
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 134044274
5-[2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135930631
2-amino-1-[2-(4-fluorophenyl)morpholin-4-yl]-2-methylbutan-1-one
CID 79806023
1-[2-(4-ethylphenyl)morpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 110364011
1-[2-(4-fluorophenyl)morpholin-4-yl]-3-methylsulfonylpropan-1-one
CID 131913070

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of (3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 97008416) is (3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1csc([C@](O)(CC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)C(F)(F)F)n1.
What is the InChIKey of (3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is XKQAFJWPPUPPEW-WMLDXEAASA-N. The full InChI is InChI=1S/C18H18F4N2O3S/c1-11-10-28-16(23-11)17(26,18(20,21)22)8-15(25)24-6-7-27-14(9-24)12-2-4-13(19)5-3-12/h2-5,10,14,26H,6-9H2,1H3/t14-,17+/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
(3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 418.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 97008416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).