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

C12H16F3N3O2S — CID 95908072

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESC[C@](O)(CC(=O)N1CCN(c2nccs2)CC1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-11(20,12(13,14)15)8-9(19)17-3-5-18(6-4-17)10-16-2-7-21-10/h2,7,20H,3-6,8H2,1H3/t11-/m0/s1
InChIKeyXDTDRVRWZASMET-NSHDSACASA-N
MW323.34 g/mol
LogP1.50
Rot. Bonds3

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

(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 95908072) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID95908072
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESC[C@](O)(CC(=O)N1CCN(c2nccs2)CC1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-11(20,12(13,14)15)8-9(19)17-3-5-18(6-4-17)10-16-2-7-21-10/h2,7,20H,3-6,8H2,1H3/t11-/m0/s1
InChIKeyXDTDRVRWZASMET-NSHDSACASA-N
XLogP1.50
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one (CID 95908072) is (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one is C[C@](O)(CC(=O)N1CCN(c2nccs2)CC1)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is XDTDRVRWZASMET-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-11(20,12(13,14)15)8-9(19)17-3-5-18(6-4-17)10-16-2-7-21-10/h2,7,20H,3-6,8H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 323.34 g/mol, XLogP of 1.50, 3 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-3-hydroxy-3-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 95908072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).