3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione

C15H18FIN2O2 — CID 79761878

IUPAC3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)C)N(c2ccc(F)cc2I)C1=O
InChIInChI=1S/C15H18FIN2O2/c1-4-11-15(21)19(13(8(2)3)14(20)18-11)12-6-5-9(16)7-10(12)17/h5-8,11,13H,4H2,1-3H3,(H,18,20)
InChIKeyRNDDGPGQBFNWSU-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.70
Rot. Bonds3

About 3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione

3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 79761878) has the molecular formula C15H18FIN2O2 and a molecular weight of 404.22 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione
PubChem CID79761878
Molecular FormulaC15H18FIN2O2
Molecular Weight404.22 g/mol
Exact Mass404.04
IUPAC Name3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)C)N(c2ccc(F)cc2I)C1=O
InChIInChI=1S/C15H18FIN2O2/c1-4-11-15(21)19(13(8(2)3)14(20)18-11)12-6-5-9(16)7-10(12)17/h5-8,11,13H,4H2,1-3H3,(H,18,20)
InChIKeyRNDDGPGQBFNWSU-UHFFFAOYSA-N
XLogP2.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione (CID 79761878) is 3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione is CCC1NC(=O)C(C(C)C)N(c2ccc(F)cc2I)C1=O.
What is the InChIKey of 3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is RNDDGPGQBFNWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FIN2O2/c1-4-11-15(21)19(13(8(2)3)14(20)18-11)12-6-5-9(16)7-10(12)17/h5-8,11,13H,4H2,1-3H3,(H,18,20).
What are the key properties of 3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione?
3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 404.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluoro-2-iodophenyl)-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 79761878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).