3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide

C20H19F3N2O2S — CID 112812233

About 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 112812233) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 112812233
• Molecular Formula: C20H19F3N2O2S
• Molecular Weight: 408.45 g/mol
• Exact Mass: 408.11
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide
• SMILES: Cc1ccc(CN(C)C(=O)CC(O)(c2nc3ccccc3s2)C(F)(F)F)cc1
• InChI: InChI=1S/C20H19F3N2O2S/c1-13-7-9-14(10-8-13)12-25(2)17(26)11-19(27,20(21,22)23)18-24-15-5-3-4-6-16(15)28-18/h3-10,27H,11-12H2,1-2H3
• InChIKey: UCMMJMZJSMUUNG-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.45
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide (CID 112812233) is 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C)C(=O)CC(O)(c2nc3ccccc3s2)C(F)(F)F)cc1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide?

The InChIKey is UCMMJMZJSMUUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c1-13-7-9-14(10-8-13)12-25(2)17(26)11-19(27,20(21,22)23)18-24-15-5-3-4-6-16(15)28-18/h3-10,27H,11-12H2,1-2H3.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide?

3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 408.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-N-methyl-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 112812233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).