(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide

C12H13F3N4O2S — CID 94018177

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1cnc(NC(=O)C[C@](O)(c2nccn2C)C(F)(F)F)s1
InChIInChI=1S/C12H13F3N4O2S/c1-7-6-17-10(22-7)18-8(20)5-11(21,12(13,14)15)9-16-3-4-19(9)2/h3-4,6,21H,5H2,1-2H3,(H,17,18,20)/t11-/m0/s1
InChIKeyYUMFKLONYDXYOV-NSHDSACASA-N
MW334.32 g/mol
LogP1.96
Rot. Bonds4

About (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide

(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 94018177) has the molecular formula C12H13F3N4O2S and a molecular weight of 334.32 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID94018177
Molecular FormulaC12H13F3N4O2S
Molecular Weight334.32 g/mol
Exact Mass334.07
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1cnc(NC(=O)C[C@](O)(c2nccn2C)C(F)(F)F)s1
InChIInChI=1S/C12H13F3N4O2S/c1-7-6-17-10(22-7)18-8(20)5-11(21,12(13,14)15)9-16-3-4-19(9)2/h3-4,6,21H,5H2,1-2H3,(H,17,18,20)/t11-/m0/s1
InChIKeyYUMFKLONYDXYOV-NSHDSACASA-N
XLogP1.96
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide (CID 94018177) is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide is Cc1cnc(NC(=O)C[C@](O)(c2nccn2C)C(F)(F)F)s1.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is YUMFKLONYDXYOV-NSHDSACASA-N. The full InChI is InChI=1S/C12H13F3N4O2S/c1-7-6-17-10(22-7)18-8(20)5-11(21,12(13,14)15)9-16-3-4-19(9)2/h3-4,6,21H,5H2,1-2H3,(H,17,18,20)/t11-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 334.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 94018177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).