methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate

C21H28F3N3O3 — CID 23723961

IUPACmethyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H28F3N3O3/c1-30-20(29)8-7-19(28)27-9-3-6-18(15-27)26-12-10-25(11-13-26)17-5-2-4-16(14-17)21(22,23)24/h2,4-5,14,18H,3,6-13,15H2,1H3
InChIKeyJEGZGJXGRGZHPU-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.77
Rot. Bonds5

About methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate

methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate (PubChem CID 23723961) has the molecular formula C21H28F3N3O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate
PubChem CID23723961
Molecular FormulaC21H28F3N3O3
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Namemethyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H28F3N3O3/c1-30-20(29)8-7-19(28)27-9-3-6-18(15-27)26-12-10-25(11-13-26)17-5-2-4-16(14-17)21(22,23)24/h2,4-5,14,18H,3,6-13,15H2,1H3
InChIKeyJEGZGJXGRGZHPU-UHFFFAOYSA-N
XLogP2.77
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate (CID 23723961) is methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate is COC(=O)CCC(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate?
The InChIKey is JEGZGJXGRGZHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O3/c1-30-20(29)8-7-19(28)27-9-3-6-18(15-27)26-12-10-25(11-13-26)17-5-2-4-16(14-17)21(22,23)24/h2,4-5,14,18H,3,6-13,15H2,1H3.
What are the key properties of methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate?
methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate has a molecular weight of 427.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]butanoate is sourced from PubChem (CID 23723961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).