1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea

C28H25F3N4O4 — CID 145420856

About 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea

1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea (PubChem CID 145420856) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea
• PubChem CID: 145420856
• Molecular Formula: C28H25F3N4O4
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.18
• IUPAC Name: 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea
• SMILES: Cn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc(NC(=O)NCc3ccc(C(C=O)CO)cc3)cc2)cn1
• InChI: InChI=1S/C28H25F3N4O4/c1-35-15-21(14-33-35)24-3-2-4-25(39-28(29,30)31)26(24)20-9-11-23(12-10-20)34-27(38)32-13-18-5-7-19(8-6-18)22(16-36)17-37/h2-12,14-16,22,37H,13,17H2,1H3,(H2,32,34,38)
• InChIKey: ISFJNCOESVNSSR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea?

The IUPAC name of 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea (CID 145420856) is 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea.

What is the SMILES notation for 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea?

The canonical SMILES for 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea is Cn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc(NC(=O)NCc3ccc(C(C=O)CO)cc3)cc2)cn1.

What is the InChIKey of 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea?

The InChIKey is ISFJNCOESVNSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c1-35-15-21(14-33-35)24-3-2-4-25(39-28(29,30)31)26(24)20-9-11-23(12-10-20)34-27(38)32-13-18-5-7-19(8-6-18)22(16-36)17-37/h2-12,14-16,22,37H,13,17H2,1H3,(H2,32,34,38).

What are the key properties of 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea?

1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea has a molecular weight of 538.53 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(1-hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea is sourced from PubChem (CID 145420856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).