1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea

C25H23ClF3N3O5 — CID 148803626

About 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea

1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 148803626) has the molecular formula C25H23ClF3N3O5 and a molecular weight of 537.92 g/mol. Its IUPAC name is 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 148803626
• Molecular Formula: C25H23ClF3N3O5
• Molecular Weight: 537.92 g/mol
• Exact Mass: 537.13
• IUPAC Name: 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea
• SMILES: CCOC1=CC(c2ccc(NC(=O)Nc3ccc(OC4(C)COC4)c(C(F)(F)F)c3)c(Cl)n2)=CCC1=O
• InChI: InChI=1S/C25H23ClF3N3O5/c1-3-36-21-10-14(4-8-19(21)33)17-6-7-18(22(26)31-17)32-23(34)30-15-5-9-20(16(11-15)25(27,28)29)37-24(2)12-35-13-24/h4-7,9-11H,3,8,12-13H2,1-2H3,(H2,30,32,34)
• InChIKey: OONGRAPHBVRZCR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.92
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 148803626) is 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea is CCOC1=CC(c2ccc(NC(=O)Nc3ccc(OC4(C)COC4)c(C(F)(F)F)c3)c(Cl)n2)=CCC1=O.

What is the InChIKey of 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The InChIKey is OONGRAPHBVRZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O5/c1-3-36-21-10-14(4-8-19(21)33)17-6-7-18(22(26)31-17)32-23(34)30-15-5-9-20(16(11-15)25(27,28)29)37-24(2)12-35-13-24/h4-7,9-11H,3,8,12-13H2,1-2H3,(H2,30,32,34).

What are the key properties of 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?

1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 537.92 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 148803626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).