benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate

C17H18F3N3O4 — CID 51334948

About benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate

benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate (PubChem CID 51334948) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate
• PubChem CID: 51334948
• Molecular Formula: C17H18F3N3O4
• Molecular Weight: 385.34 g/mol
• Exact Mass: 385.12
• IUPAC Name: benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate
• SMILES: Cn1ccnc1C(O)(CC(=O)NCC(=O)OCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O4/c1-23-8-7-21-15(23)16(26,17(18,19)20)9-13(24)22-10-14(25)27-11-12-5-3-2-4-6-12/h2-8,26H,9-11H2,1H3,(H,22,24)
• InChIKey: FDNLQGRWLBBYJD-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.34
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate?

The IUPAC name of benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate (CID 51334948) is benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate?

The canonical SMILES for benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate is Cn1ccnc1C(O)(CC(=O)NCC(=O)OCc1ccccc1)C(F)(F)F.

What is the InChIKey of benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate?

The InChIKey is FDNLQGRWLBBYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-23-8-7-21-15(23)16(26,17(18,19)20)9-13(24)22-10-14(25)27-11-12-5-3-2-4-6-12/h2-8,26H,9-11H2,1H3,(H,22,24).

What are the key properties of benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate?

benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate has a molecular weight of 385.34 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate is sourced from PubChem (CID 51334948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).