1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

C14H21F3N4O2 — CID 111504502

About 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 111504502) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
• PubChem CID: 111504502
• Molecular Formula: C14H21F3N4O2
• Molecular Weight: 334.34 g/mol
• Exact Mass: 334.16
• IUPAC Name: 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
• SMILES: CN(C(=O)NCCC(O)(c1nccn1C)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C14H21F3N4O2/c1-20-9-8-18-11(20)13(23,14(15,16)17)6-7-19-12(22)21(2)10-4-3-5-10/h8-10,23H,3-7H2,1-2H3,(H,19,22)
• InChIKey: QPKJROKIXIHSQN-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.34
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

The IUPAC name of 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 111504502) is 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

What is the SMILES notation for 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

The canonical SMILES for 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is CN(C(=O)NCCC(O)(c1nccn1C)C(F)(F)F)C1CCC1.

What is the InChIKey of 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

The InChIKey is QPKJROKIXIHSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-20-9-8-18-11(20)13(23,14(15,16)17)6-7-19-12(22)21(2)10-4-3-5-10/h8-10,23H,3-7H2,1-2H3,(H,19,22).

What are the key properties of 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 334.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 111504502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).