propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate

C21H20FN3O5 — CID 58928875

IUPACpropan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncccc1C(=O)N1CC(=O)N(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C21H20FN3O5/c1-13(2)30-21(29)19-16(4-3-9-23-19)20(28)24-11-17(26)25(18(27)12-24)10-14-5-7-15(22)8-6-14/h3-9,13H,10-12H2,1-2H3
InChIKeyOYYLGFBGDLFUKH-UHFFFAOYSA-N
MW413.41 g/mol
LogP1.80
Rot. Bonds5

About propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate

propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate (PubChem CID 58928875) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate
PubChem CID58928875
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Namepropan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncccc1C(=O)N1CC(=O)N(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C21H20FN3O5/c1-13(2)30-21(29)19-16(4-3-9-23-19)20(28)24-11-17(26)25(18(27)12-24)10-14-5-7-15(22)8-6-14/h3-9,13H,10-12H2,1-2H3
InChIKeyOYYLGFBGDLFUKH-UHFFFAOYSA-N
XLogP1.80
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
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 propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate (CID 58928875) is propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate is CC(C)OC(=O)c1ncccc1C(=O)N1CC(=O)N(Cc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate?
The InChIKey is OYYLGFBGDLFUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-13(2)30-21(29)19-16(4-3-9-23-19)20(28)24-11-17(26)25(18(27)12-24)10-14-5-7-15(22)8-6-14/h3-9,13H,10-12H2,1-2H3.
What are the key properties of propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate?
propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate has a molecular weight of 413.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3,5-dioxopiperazine-1-carbonyl]pyridine-2-carboxylate is sourced from PubChem (CID 58928875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).