methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate

C21H23F3N2O5 — CID 67465156

IUPACmethyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
SMILESC=CCC(=O)N1C(C=CC(=O)OCC)CN(C(=O)OC)CC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H23F3N2O5/c1-4-6-18(27)26-14(7-8-19(28)31-5-2)11-25(21(29)30-3)12-17(26)13-9-15(22)20(24)16(23)10-13/h4,7-10,14,17H,1,5-6,11-12H2,2-3H3
InChIKeyYDXRDCWZGIPHRZ-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.12
Rot. Bonds6

About methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate

methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate (PubChem CID 67465156) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
PubChem CID67465156
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Namemethyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
SMILESC=CCC(=O)N1C(C=CC(=O)OCC)CN(C(=O)OC)CC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H23F3N2O5/c1-4-6-18(27)26-14(7-8-19(28)31-5-2)11-25(21(29)30-3)12-17(26)13-9-15(22)20(24)16(23)10-13/h4,7-10,14,17H,1,5-6,11-12H2,2-3H3
InChIKeyYDXRDCWZGIPHRZ-UHFFFAOYSA-N
XLogP3.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate with MolForge

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Related Compounds

5-(4-Benzhydryl-piperazine-1-carbonyl)-4,6-dimethyl-pyran-2-one
CID 597482
5-{[4-(diphenylmethyl)piperazin-1-yl]carbonyl}-2H-pyran-2-one
CID 663320
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
ethyl (E)-3-[5-(cycloheptylcarbamoyl)-1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]prop-2-enoate
CID 76310520
1-Piperazinecarboxylic acid, 4-(3-(dimethylamino)-1-phenylpropyl)-, ethyl ester, (Z)-2-butenedioate (1:2)
CID 6448113
2-Butenoic acid, 4-(4-(diphenylmethyl)-1-piperazinyl)-, ethyl ester, dihydrochloride
CID 6450611
Ethyl 2-{4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl}butanoate
CID 16027898
Diethyl 2-[2-[benzyl(buta-2,3-dienyl)amino]-2-oxoethylidene]propanedioate
CID 102581724
(1-Benzyl-5-fluoro-6-oxo-2,3-dihydropyridin-2-yl)methyl 2-fluoroprop-2-enoate
CID 11460966
methyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate
CID 10173453
ethyl 2-[(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate
CID 10173642
ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate
CID 12042718

Frequently Asked Questions

What is the IUPAC name of methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate (CID 67465156) is methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate is C=CCC(=O)N1C(C=CC(=O)OCC)CN(C(=O)OC)CC1c1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
The InChIKey is YDXRDCWZGIPHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5/c1-4-6-18(27)26-14(7-8-19(28)31-5-2)11-25(21(29)30-3)12-17(26)13-9-15(22)20(24)16(23)10-13/h4,7-10,14,17H,1,5-6,11-12H2,2-3H3.
What are the key properties of methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate has a molecular weight of 440.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 67465156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).