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

C20H22F4N6O2 — CID 55746377

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

1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 55746377) has the molecular formula C20H22F4N6O2 and a molecular weight of 454.43 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

• Compound Name: 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
• PubChem CID: 55746377
• Molecular Formula: C20H22F4N6O2
• Molecular Weight: 454.43 g/mol
• Exact Mass: 454.17
• IUPAC Name: 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
• SMILES: Cn1ccnc1C(NC(=O)NCCC(O)(c1nccn1C)C(F)(F)F)c1cccc(F)c1
• InChI: InChI=1S/C20H22F4N6O2/c1-29-10-8-25-16(29)15(13-4-3-5-14(21)12-13)28-18(31)27-7-6-19(32,20(22,23)24)17-26-9-11-30(17)2/h3-5,8-12,15,32H,6-7H2,1-2H3,(H2,27,28,31)
• InChIKey: STSYBNABXJAEFN-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 97.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.43
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 55746377) is 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

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

The canonical SMILES for 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is Cn1ccnc1C(NC(=O)NCCC(O)(c1nccn1C)C(F)(F)F)c1cccc(F)c1.

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

The InChIKey is STSYBNABXJAEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N6O2/c1-29-10-8-25-16(29)15(13-4-3-5-14(21)12-13)28-18(31)27-7-6-19(32,20(22,23)24)17-26-9-11-30(17)2/h3-5,8-12,15,32H,6-7H2,1-2H3,(H2,27,28,31).

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

1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 454.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 55746377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).