(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one

C24H25F3N2O3 — CID 173202886

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCOc1ccccc1-c1c(/C=C/C(=O)N2CCN(C(C)=O)CC2)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O3/c1-3-32-21-10-5-4-8-19(21)23-18(7-6-9-20(23)24(25,26)27)11-12-22(31)29-15-13-28(14-16-29)17(2)30/h4-12H,3,13-16H2,1-2H3/b12-11+
InChIKeyYXNOQRZNKWNUBG-VAWYXSNFSA-N
MW446.47 g/mol
LogP4.47
Rot. Bonds5

About (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 173202886) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID173202886
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCCOc1ccccc1-c1c(/C=C/C(=O)N2CCN(C(C)=O)CC2)cccc1C(F)(F)F
InChIInChI=1S/C24H25F3N2O3/c1-3-32-21-10-5-4-8-19(21)23-18(7-6-9-20(23)24(25,26)27)11-12-22(31)29-15-13-28(14-16-29)17(2)30/h4-12H,3,13-16H2,1-2H3/b12-11+
InChIKeyYXNOQRZNKWNUBG-VAWYXSNFSA-N
XLogP4.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(E)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 173202933
3-(2-ethoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 3562949
(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9415392
(E)-3-(2-ethoxyphenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 31523293
(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
(E)-3-(2-ethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641915
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202608
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-chlorophenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202751
3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177372

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 173202886) is (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one is CCOc1ccccc1-c1c(/C=C/C(=O)N2CCN(C(C)=O)CC2)cccc1C(F)(F)F.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is YXNOQRZNKWNUBG-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-3-32-21-10-5-4-8-19(21)23-18(7-6-9-20(23)24(25,26)27)11-12-22(31)29-15-13-28(14-16-29)17(2)30/h4-12H,3,13-16H2,1-2H3/b12-11+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 446.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-ethoxyphenyl)-3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 173202886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).