1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea

C27H28F4N2O4 — CID 148672166

About 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea

1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 148672166) has the molecular formula C27H28F4N2O4 and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 148672166
• Molecular Formula: C27H28F4N2O4
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.20
• IUPAC Name: 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea
• SMILES: CCOC1=CC(c2ccc(NC(=O)Nc3ccc(CC(C)(C)CO)c(C(F)(F)F)c3)c(F)c2)=CCC1=O
• InChI: InChI=1S/C27H28F4N2O4/c1-4-37-24-12-17(7-10-23(24)35)16-6-9-22(21(28)11-16)33-25(36)32-19-8-5-18(14-26(2,3)15-34)20(13-19)27(29,30)31/h5-9,11-13,34H,4,10,14-15H2,1-3H3,(H2,32,33,36)
• InChIKey: NPXYCELASLKPOO-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea (CID 148672166) is 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea is CCOC1=CC(c2ccc(NC(=O)Nc3ccc(CC(C)(C)CO)c(C(F)(F)F)c3)c(F)c2)=CCC1=O.

What is the InChIKey of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea?

The InChIKey is NPXYCELASLKPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N2O4/c1-4-37-24-12-17(7-10-23(24)35)16-6-9-22(21(28)11-16)33-25(36)32-19-8-5-18(14-26(2,3)15-34)20(13-19)27(29,30)31/h5-9,11-13,34H,4,10,14-15H2,1-3H3,(H2,32,33,36).

What are the key properties of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea?

1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 520.52 g/mol, XLogP of 6.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 148672166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).