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

C15H18F3N5O2S — CID 51334983

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

4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 51334983) has the molecular formula C15H18F3N5O2S and a molecular weight of 389.40 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
• PubChem CID: 51334983
• Molecular Formula: C15H18F3N5O2S
• Molecular Weight: 389.40 g/mol
• Exact Mass: 389.11
• IUPAC Name: 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
• SMILES: Cn1ccnc1C(O)(CC(=O)N1CCN(c2nccs2)CC1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N5O2S/c1-21-4-2-19-12(21)14(25,15(16,17)18)10-11(24)22-5-7-23(8-6-22)13-20-3-9-26-13/h2-4,9,25H,5-8,10H2,1H3
• InChIKey: VWOKVZZXOAHQTI-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.40
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?

The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one (CID 51334983) is 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?

The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one is Cn1ccnc1C(O)(CC(=O)N1CCN(c2nccs2)CC1)C(F)(F)F.

What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?

The InChIKey is VWOKVZZXOAHQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2S/c1-21-4-2-19-12(21)14(25,15(16,17)18)10-11(24)22-5-7-23(8-6-22)13-20-3-9-26-13/h2-4,9,25H,5-8,10H2,1H3.

What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?

4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 389.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 51334983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).