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

C24H22F4N4O5S — CID 176900412

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea
SMILESCc1ccc(S(=O)(=O)Nc2c(N3CCC(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC3)c(=O)c2=O)cc1
InChIInChI=1S/C24H22F4N4O5S/c1-13-2-5-16(6-3-13)38(36,37)31-19-20(22(34)21(19)33)32-10-8-14(9-11-32)29-23(35)30-15-4-7-18(25)17(12-15)24(26,27)28/h2-7,12,14,31H,8-11H2,1H3,(H2,29,30,35)
InChIKeyDJLLTGNVDAEEDI-UHFFFAOYSA-N
MW554.52 g/mol
LogP3.34
Rot. Bonds6

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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea (PubChem CID 176900412) has the molecular formula C24H22F4N4O5S and a molecular weight of 554.52 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea
PubChem CID176900412
Molecular FormulaC24H22F4N4O5S
Molecular Weight554.52 g/mol
Exact Mass554.12
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea
SMILESCc1ccc(S(=O)(=O)Nc2c(N3CCC(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC3)c(=O)c2=O)cc1
InChIInChI=1S/C24H22F4N4O5S/c1-13-2-5-16(6-3-13)38(36,37)31-19-20(22(34)21(19)33)32-10-8-14(9-11-32)29-23(35)30-15-4-7-18(25)17(12-15)24(26,27)28/h2-7,12,14,31H,8-11H2,1H3,(H2,29,30,35)
InChIKeyDJLLTGNVDAEEDI-UHFFFAOYSA-N
XLogP3.34
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.52
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea (CID 176900412) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea is Cc1ccc(S(=O)(=O)Nc2c(N3CCC(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-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea?
The InChIKey is DJLLTGNVDAEEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O5S/c1-13-2-5-16(6-3-13)38(36,37)31-19-20(22(34)21(19)33)32-10-8-14(9-11-32)29-23(35)30-15-4-7-18(25)17(12-15)24(26,27)28/h2-7,12,14,31H,8-11H2,1H3,(H2,29,30,35).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea has a molecular weight of 554.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[1-[2-[(4-methylphenyl)sulfonylamino]-3,4-dioxocyclobuten-1-yl]piperidin-4-yl]urea is sourced from PubChem (CID 176900412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).