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

C22H24FN3O4 — CID 58000115

IUPACpropan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C22H24FN3O4/c1-14(2)30-22(29)20-18(21(28)26-9-8-25(3)19(27)13-26)11-16(12-24-20)10-15-4-6-17(23)7-5-15/h4-7,11-12,14H,8-10,13H2,1-3H3
InChIKeyQRKVOJYTJJAZMK-UHFFFAOYSA-N
MW413.45 g/mol
LogP2.29
Rot. Bonds5

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

propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate (PubChem CID 58000115) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate
PubChem CID58000115
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Namepropan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C22H24FN3O4/c1-14(2)30-22(29)20-18(21(28)26-9-8-25(3)19(27)13-26)11-16(12-24-20)10-15-4-6-17(23)7-5-15/h4-7,11-12,14H,8-10,13H2,1-3H3
InChIKeyQRKVOJYTJJAZMK-UHFFFAOYSA-N
XLogP2.29
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate (CID 58000115) is propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate is CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)N1CCN(C)C(=O)C1.
What is the InChIKey of propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate?
The InChIKey is QRKVOJYTJJAZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-14(2)30-22(29)20-18(21(28)26-9-8-25(3)19(27)13-26)11-16(12-24-20)10-15-4-6-17(23)7-5-15/h4-7,11-12,14H,8-10,13H2,1-3H3.
What are the key properties of propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate?
propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(4-fluorophenyl)methyl]-3-(4-methyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylate is sourced from PubChem (CID 58000115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).