ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate

C25H27F3N2O4 — CID 173202933

IUPACethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2-c2ccccc2OCC)CC1
InChIInChI=1S/C25H27F3N2O4/c1-3-33-21-11-6-5-9-19(21)23-18(8-7-10-20(23)25(26,27)28)12-13-22(31)29-14-16-30(17-15-29)24(32)34-4-2/h5-13H,3-4,14-17H2,1-2H3/b13-12+
InChIKeyHUNIEBRTOONZSL-OUKQBFOZSA-N
MW476.50 g/mol
LogP5.09
Rot. Bonds6

About ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 173202933) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
PubChem CID173202933
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Nameethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2-c2ccccc2OCC)CC1
InChIInChI=1S/C25H27F3N2O4/c1-3-33-21-11-6-5-9-19(21)23-18(8-7-10-20(23)25(26,27)28)12-13-22(31)29-14-16-30(17-15-29)24(32)34-4-2/h5-13H,3-4,14-17H2,1-2H3/b13-12+
InChIKeyHUNIEBRTOONZSL-OUKQBFOZSA-N
XLogP5.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 173202886
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
ethyl 4-[(E)-3-[4-[4-[(E)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 151225723
(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9415392
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
(E)-3-(2-ethoxyphenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 31523293
3-(2-ethoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 3562949
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021706
methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 173202776
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate (CID 173202933) is ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2-c2ccccc2OCC)CC1.
What is the InChIKey of ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is HUNIEBRTOONZSL-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-3-33-21-11-6-5-9-19(21)23-18(8-7-10-20(23)25(26,27)28)12-13-22(31)29-14-16-30(17-15-29)24(32)34-4-2/h5-13H,3-4,14-17H2,1-2H3/b13-12+.
What are the key properties of ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 173202933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).