1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea

C25H24F4N4O6S — CID 176900399

About 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea (PubChem CID 176900399) has the molecular formula C25H24F4N4O6S and a molecular weight of 584.55 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea
• PubChem CID: 176900399
• Molecular Formula: C25H24F4N4O6S
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.14
• IUPAC Name: 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea
• SMILES: Cc1ccccc1S(=O)(=O)Nc1c(NC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)c(=O)c1=O
• InChI: InChI=1S/C25H24F4N4O6S/c1-13-4-2-3-5-19(13)40(37,38)33-21-20(22(34)23(21)35)30-14-6-8-15(9-7-14)31-24(36)32-16-10-11-18(17(26)12-16)39-25(27,28)29/h2-5,10-12,14-15,30,33H,6-9H2,1H3,(H2,31,32,36)
• InChIKey: UAIOPVQDAOVLGY-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea?

The IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea (CID 176900399) is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea.

What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea?

The canonical SMILES for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea is Cc1ccccc1S(=O)(=O)Nc1c(NC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)c(=O)c1=O.

What is the InChIKey of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea?

The InChIKey is UAIOPVQDAOVLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O6S/c1-13-4-2-3-5-19(13)40(37,38)33-21-20(22(34)23(21)35)30-14-6-8-15(9-7-14)31-24(36)32-16-10-11-18(17(26)12-16)39-25(27,28)29/h2-5,10-12,14-15,30,33H,6-9H2,1H3,(H2,31,32,36).

What are the key properties of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea?

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea has a molecular weight of 584.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[4-[[2-[(2-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 176900399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).