3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

C23H26FN3O4S — CID 5297944

IUPAC3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESCCS(=O)(=O)c1ccc(N2CCC(NC3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C23H26FN3O4S/c1-2-32(30,31)20-9-7-18(8-10-20)26-13-11-17(12-14-26)25-21-15-22(28)27(23(21)29)19-5-3-16(24)4-6-19/h3-10,17,21,25H,2,11-15H2,1H3
InChIKeyIBZQDRLDPINSMG-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.51
Rot. Bonds6

About 3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 5297944) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID5297944
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESCCS(=O)(=O)c1ccc(N2CCC(NC3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C23H26FN3O4S/c1-2-32(30,31)20-9-7-18(8-10-20)26-13-11-17(12-14-26)25-21-15-22(28)27(23(21)29)19-5-3-16(24)4-6-19/h3-10,17,21,25H,2,11-15H2,1H3
InChIKeyIBZQDRLDPINSMG-UHFFFAOYSA-N
XLogP2.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (CID 5297944) is 3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is CCS(=O)(=O)c1ccc(N2CCC(NC3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1.
What is the InChIKey of 3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is IBZQDRLDPINSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-2-32(30,31)20-9-7-18(8-10-20)26-13-11-17(12-14-26)25-21-15-22(28)27(23(21)29)19-5-3-16(24)4-6-19/h3-10,17,21,25H,2,11-15H2,1H3.
What are the key properties of 3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 459.54 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-ethylsulfonylphenyl)piperidin-4-yl]amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 5297944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).