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

C23H23F3N2O2S — CID 54161541

IUPAC1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccccc3C)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N2O2S/c1-16-5-3-4-6-20(16)31-21-9-7-18(15-19(21)23(24,25)26)8-10-22(30)28-13-11-27(12-14-28)17(2)29/h3-10,15H,11-14H2,1-2H3
InChIKeyOOTGUIJIHYKKAU-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.87
Rot. Bonds4

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

1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 54161541) has the molecular formula C23H23F3N2O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID54161541
Molecular FormulaC23H23F3N2O2S
Molecular Weight448.51 g/mol
Exact Mass448.14
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccccc3C)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N2O2S/c1-16-5-3-4-6-20(16)31-21-9-7-18(15-19(21)23(24,25)26)8-10-22(30)28-13-11-27(12-14-28)17(2)29/h3-10,15H,11-14H2,1-2H3
InChIKeyOOTGUIJIHYKKAU-UHFFFAOYSA-N
XLogP4.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.87
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

(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 59066667
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)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54436839
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 55587289
(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 11026764
2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761944
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-nitro-4-(2-pyrrolidin-1-ylphenyl)sulfanylphenyl]prop-2-en-1-one
CID 87955835
1-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 11049285
1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 126775563
(E)-N-cyclopentyl-3-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 11676406
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 54161541) is 1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccccc3C)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is OOTGUIJIHYKKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2S/c1-16-5-3-4-6-20(16)31-21-9-7-18(15-19(21)23(24,25)26)8-10-22(30)28-13-11-27(12-14-28)17(2)29/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 448.51 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 54161541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).