dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate

C19H23F3N2O5 — CID 168567052

IUPACdimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1OC1CCN(C)CC1)C(=O)OC
InChIInChI=1S/C19H23F3N2O5/c1-24-8-6-13(7-9-24)29-16-5-4-12(19(20,21)22)10-14(16)23-15(18(26)28-3)11-17(25)27-2/h4-5,10-11,13,23H,6-9H2,1-3H3/b15-11+
InChIKeyYQXASZNQIWRJKL-RVDMUPIBSA-N
MW416.40 g/mol
LogP2.82
Rot. Bonds6

About dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168567052) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168567052
Molecular FormulaC19H23F3N2O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC Namedimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1OC1CCN(C)CC1)C(=O)OC
InChIInChI=1S/C19H23F3N2O5/c1-24-8-6-13(7-9-24)29-16-5-4-12(19(20,21)22)10-14(16)23-15(18(26)28-3)11-17(25)27-2/h4-5,10-11,13,23H,6-9H2,1-3H3/b15-11+
InChIKeyYQXASZNQIWRJKL-RVDMUPIBSA-N
XLogP2.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567432
dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567392
dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168566846
dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567833
2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline
CID 19627084
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
CID 168568895
dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate
CID 168567730
dimethyl (E)-2-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]but-2-enedioate
CID 168570424
dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168569868
dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646349
tert-butyl 4-[2-(cyclohexylcarbamoylamino)-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 126674622

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate (CID 168567052) is dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(C(F)(F)F)ccc1OC1CCN(C)CC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is YQXASZNQIWRJKL-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H23F3N2O5/c1-24-8-6-13(7-9-24)29-16-5-4-12(19(20,21)22)10-14(16)23-15(18(26)28-3)11-17(25)27-2/h4-5,10-11,13,23H,6-9H2,1-3H3/b15-11+.
What are the key properties of dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 416.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168567052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).