diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate

C20H27F3N2O4 — CID 10862623

IUPACdiethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(N1CCN(Cc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O4/c1-3-28-18(26)16(19(27)29-4-2)17(20(21,22)23)25-12-10-24(11-13-25)14-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-14H2,1-2H3
InChIKeyDLDDPRMXCFTJDJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.48
Rot. Bonds8

About diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate

diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate (PubChem CID 10862623) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate
PubChem CID10862623
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Namediethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(N1CCN(Cc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O4/c1-3-28-18(26)16(19(27)29-4-2)17(20(21,22)23)25-12-10-24(11-13-25)14-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-14H2,1-2H3
InChIKeyDLDDPRMXCFTJDJ-UHFFFAOYSA-N
XLogP2.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate
CID 121454645
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
2-(4-benzylpiperazin-1-yl)pentanehydrazide
CID 83052064
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
2-[1-(4-benzylpiperazin-1-yl)ethoxy]acetic acid
CID 140993599
2-(4-benzylpiperazin-1-yl)propanehydrazide
CID 63569395
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691520
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
2-(4-benzylpiperazin-1-yl)pentanethioamide
CID 63341589
1-benzyl-4-[(2R)-butan-2-yl]piperazine
CID 2248321

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate?
The IUPAC name of diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate (CID 10862623) is diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(N1CCN(Cc2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate?
The InChIKey is DLDDPRMXCFTJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-3-28-18(26)16(19(27)29-4-2)17(20(21,22)23)25-12-10-24(11-13-25)14-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-14H2,1-2H3.
What are the key properties of diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate?
diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate has a molecular weight of 416.44 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethyl]propanedioate is sourced from PubChem (CID 10862623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).