methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate

C20H28FN3O3 — CID 45241342

IUPACmethyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C20H28FN3O3/c1-27-20(26)9-8-19(25)24-10-2-3-18(15-24)23-13-11-22(12-14-23)17-6-4-16(21)5-7-17/h4-7,18H,2-3,8-15H2,1H3
InChIKeyDAGKPCLFKTXHPA-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.89
Rot. Bonds5

About methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate

methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 45241342) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate
PubChem CID45241342
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Namemethyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C20H28FN3O3/c1-27-20(26)9-8-19(25)24-10-2-3-18(15-24)23-13-11-22(12-14-23)17-6-4-16(21)5-7-17/h4-7,18H,2-3,8-15H2,1H3
InChIKeyDAGKPCLFKTXHPA-UHFFFAOYSA-N
XLogP1.89
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate (CID 45241342) is methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is DAGKPCLFKTXHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-27-20(26)9-8-19(25)24-10-2-3-18(15-24)23-13-11-22(12-14-23)17-6-4-16(21)5-7-17/h4-7,18H,2-3,8-15H2,1H3.
What are the key properties of methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 377.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 45241342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).