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

C21H22FN3O4 — CID 58928880

IUPACpropan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncccc1C(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C21H22FN3O4/c1-14(2)29-21(28)19-17(4-3-9-23-19)20(27)25-11-10-24(18(26)13-25)12-15-5-7-16(22)8-6-15/h3-9,14H,10-13H2,1-2H3
InChIKeyWLTLMLLLFUJCOQ-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.27
Rot. Bonds5

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

propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate (PubChem CID 58928880) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate
PubChem CID58928880
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Namepropan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncccc1C(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C21H22FN3O4/c1-14(2)29-21(28)19-17(4-3-9-23-19)20(27)25-11-10-24(18(26)13-25)12-15-5-7-16(22)8-6-15/h3-9,14H,10-13H2,1-2H3
InChIKeyWLTLMLLLFUJCOQ-UHFFFAOYSA-N
XLogP2.27
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate (CID 58928880) is propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate is CC(C)OC(=O)c1ncccc1C(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate?
The InChIKey is WLTLMLLLFUJCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-14(2)29-21(28)19-17(4-3-9-23-19)20(27)25-11-10-24(18(26)13-25)12-15-5-7-16(22)8-6-15/h3-9,14H,10-13H2,1-2H3.
What are the key properties of propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate?
propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]pyridine-2-carboxylate is sourced from PubChem (CID 58928880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).