1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C23H18F6N2O3 — CID 159011775

About 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 159011775) has the molecular formula C23H18F6N2O3 and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 159011775
• Molecular Formula: C23H18F6N2O3
• Molecular Weight: 484.40 g/mol
• Exact Mass: 484.12
• IUPAC Name: 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1ccc(C2=CCC(=O)C(OCCCF)=C2)cc1F
• InChI: InChI=1S/C23H18F6N2O3/c24-8-1-9-34-21-11-14(3-7-20(21)32)13-2-6-19(18(26)10-13)31-22(33)30-15-4-5-17(25)16(12-15)23(27,28)29/h2-6,10-12H,1,7-9H2,(H2,30,31,33)
• InChIKey: JSOSLQZMJRDXRJ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.40
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 159011775) is 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1ccc(C2=CCC(=O)C(OCCCF)=C2)cc1F.

What is the InChIKey of 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is JSOSLQZMJRDXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O3/c24-8-1-9-34-21-11-14(3-7-20(21)32)13-2-6-19(18(26)10-13)31-22(33)30-15-4-5-17(25)16(12-15)23(27,28)29/h2-6,10-12H,1,7-9H2,(H2,30,31,33).

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

1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 484.40 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159011775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).