1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea

C28H26F4N4O8S2 — CID 138111739

About 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea

1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea (PubChem CID 138111739) has the molecular formula C28H26F4N4O8S2 and a molecular weight of 686.66 g/mol. Its IUPAC name is 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea
• PubChem CID: 138111739
• Molecular Formula: C28H26F4N4O8S2
• Molecular Weight: 686.66 g/mol
• Exact Mass: 686.11
• IUPAC Name: 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea
• SMILES: NC(=O)N(c1ccc(Oc2c(F)c(F)c(Oc3ccc(N(C(N)=O)C4CCS(=O)(=O)C4)cc3)c(F)c2F)cc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C28H26F4N4O8S2/c29-21-23(31)26(44-20-7-3-16(4-8-20)36(28(34)38)18-10-12-46(41,42)14-18)24(32)22(30)25(21)43-19-5-1-15(2-6-19)35(27(33)37)17-9-11-45(39,40)13-17/h1-8,17-18H,9-14H2,(H2,33,37)(H2,34,38)
• InChIKey: QZHHNNBVQGJSJU-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 179.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea?

The IUPAC name of 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea (CID 138111739) is 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea.

What is the SMILES notation for 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea?

The canonical SMILES for 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea is NC(=O)N(c1ccc(Oc2c(F)c(F)c(Oc3ccc(N(C(N)=O)C4CCS(=O)(=O)C4)cc3)c(F)c2F)cc1)C1CCS(=O)(=O)C1.

What is the InChIKey of 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea?

The InChIKey is QZHHNNBVQGJSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O8S2/c29-21-23(31)26(44-20-7-3-16(4-8-20)36(28(34)38)18-10-12-46(41,42)14-18)24(32)22(30)25(21)43-19-5-1-15(2-6-19)35(27(33)37)17-9-11-45(39,40)13-17/h1-8,17-18H,9-14H2,(H2,33,37)(H2,34,38).

What are the key properties of 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea?

1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 686.66 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[carbamoyl-(1,1-dioxothiolan-3-yl)amino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-1-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 138111739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).