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

C13H21F3N4O3 — CID 86830894

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

1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 86830894) has the molecular formula C13H21F3N4O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

• Compound Name: 1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
• PubChem CID: 86830894
• Molecular Formula: C13H21F3N4O3
• Molecular Weight: 338.33 g/mol
• Exact Mass: 338.16
• IUPAC Name: 1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
• SMILES: CC(CO)CNC(=O)NCCC(O)(c1nccn1C)C(F)(F)F
• InChI: InChI=1S/C13H21F3N4O3/c1-9(8-21)7-19-11(22)18-4-3-12(23,13(14,15)16)10-17-5-6-20(10)2/h5-6,9,21,23H,3-4,7-8H2,1-2H3,(H2,18,19,22)
• InChIKey: NEOZQLNXVMJDEC-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 99.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.33
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 86830894) is 1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

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

The canonical SMILES for 1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is CC(CO)CNC(=O)NCCC(O)(c1nccn1C)C(F)(F)F.

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

The InChIKey is NEOZQLNXVMJDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O3/c1-9(8-21)7-19-11(22)18-4-3-12(23,13(14,15)16)10-17-5-6-20(10)2/h5-6,9,21,23H,3-4,7-8H2,1-2H3,(H2,18,19,22).

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

1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 338.33 g/mol, XLogP of 0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 86830894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).