dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate

C19H22F3N3O5 — CID 168569868

IUPACdimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)N2CCN(C)CC2)c(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C19H22F3N3O5/c1-24-6-8-25(9-7-24)17(27)13-5-4-12(10-14(13)19(20,21)22)23-15(18(28)30-3)11-16(26)29-2/h4-5,10-11,23H,6-9H2,1-3H3/b15-11+
InChIKeyJJPZPUFVCBEHPH-RVDMUPIBSA-N
MW429.40 g/mol
LogP1.73
Rot. Bonds5

About dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate

dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate (PubChem CID 168569868) has the molecular formula C19H22F3N3O5 and a molecular weight of 429.40 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate
PubChem CID168569868
Molecular FormulaC19H22F3N3O5
Molecular Weight429.40 g/mol
Exact Mass429.15
IUPAC Namedimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)N2CCN(C)CC2)c(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C19H22F3N3O5/c1-24-6-8-25(9-7-24)17(27)13-5-4-12(10-14(13)19(20,21)22)23-15(18(28)30-3)11-16(26)29-2/h4-5,10-11,23H,6-9H2,1-3H3/b15-11+
InChIKeyJJPZPUFVCBEHPH-RVDMUPIBSA-N
XLogP1.73
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
CID 168567417
dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168567327
N-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]acetamide
CID 139993358
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564965
dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate
CID 168568267
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
3-(6,7-dimethoxyquinazolin-4-yl)oxy-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 167817033
dimethyl (E)-2-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567052
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
CID 168570610
(4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 161210202
[4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 169353337

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate (CID 168569868) is dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(C(=O)N2CCN(C)CC2)c(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate?
The InChIKey is JJPZPUFVCBEHPH-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H22F3N3O5/c1-24-6-8-25(9-7-24)17(27)13-5-4-12(10-14(13)19(20,21)22)23-15(18(28)30-3)11-16(26)29-2/h4-5,10-11,23H,6-9H2,1-3H3/b15-11+.
What are the key properties of dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate has a molecular weight of 429.40 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168569868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).