ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate

C21H24FN3O5 — CID 42441288

IUPACethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)cn2C)CC1
InChIInChI=1S/C21H24FN3O5/c1-3-29-21(28)25-10-8-24(9-11-25)20(27)17-12-18(26)19(13-23(17)2)30-14-15-4-6-16(22)7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyMRJPIRJNWUNZPQ-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.02
Rot. Bonds5

About ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 42441288) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate
PubChem CID42441288
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Nameethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)cn2C)CC1
InChIInChI=1S/C21H24FN3O5/c1-3-29-21(28)25-10-8-24(9-11-25)20(27)17-12-18(26)19(13-23(17)2)30-14-15-4-6-16(22)7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyMRJPIRJNWUNZPQ-UHFFFAOYSA-N
XLogP2.02
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate (CID 42441288) is ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)cn2C)CC1.
What is the InChIKey of ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is MRJPIRJNWUNZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-3-29-21(28)25-10-8-24(9-11-25)20(27)17-12-18(26)19(13-23(17)2)30-14-15-4-6-16(22)7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3.
What are the key properties of ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(4-fluorophenyl)methoxy]-1-methyl-4-oxopyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42441288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).