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

C25H24F4N4O5S — CID 176900364

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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea (PubChem CID 176900364) has the molecular formula C25H24F4N4O5S and a molecular weight of 568.55 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea
• PubChem CID: 176900364
• Molecular Formula: C25H24F4N4O5S
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.14
• IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea
• SMILES: Cc1ccc(S(=O)(=O)Nc2c(NC3CCC(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC3)c(=O)c2=O)cc1
• InChI: InChI=1S/C25H24F4N4O5S/c1-13-2-9-17(10-3-13)39(37,38)33-21-20(22(34)23(21)35)30-14-4-6-15(7-5-14)31-24(36)32-16-8-11-19(26)18(12-16)25(27,28)29/h2-3,8-12,14-15,30,33H,4-7H2,1H3,(H2,31,32,36)
• InChIKey: VJVZVZXKFUKSTN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea (CID 176900364) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea.

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

The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea is Cc1ccc(S(=O)(=O)Nc2c(NC3CCC(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC3)c(=O)c2=O)cc1.

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

The InChIKey is VJVZVZXKFUKSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O5S/c1-13-2-9-17(10-3-13)39(37,38)33-21-20(22(34)23(21)35)30-14-4-6-15(7-5-14)31-24(36)32-16-8-11-19(26)18(12-16)25(27,28)29/h2-3,8-12,14-15,30,33H,4-7H2,1H3,(H2,31,32,36).

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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea has a molecular weight of 568.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 176900364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).