(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid

C62H64F4N8O6S — CID 160577051

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid
SMILESCc1ccc(Cn2cc(CCCC(=O)O)c3ccccc32)cc1.Cc1nn(-c2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)c(C)c1C.O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F3N2O3.C21H24FN5OS.C20H21NO2/c22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18;1-14-15(2)24-27(16(14)3)21-23-18(13-29-21)12-20(28)26-10-8-25(9-11-26)19-6-4-17(22)5-7-19;1-15-9-11-16(12-10-15)13-21-14-17(5-4-8-20(22)23)18-6-2-3-7-19(18)21/h1-7,12-13H,8-11,14H2;4-7,13H,8-12H2,1-3H3;2-3,6-7,9-12,14H,4-5,8,13H2,1H3,(H,22,23)/b7-5+;;
InChIKeyRBHBMXSYJZKFPR-WVKUUHRJSA-N
MW1125.30 g/mol
LogP11.49
Rot. Bonds13

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid (PubChem CID 160577051) has the molecular formula C62H64F4N8O6S and a molecular weight of 1125.30 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid
PubChem CID160577051
Molecular FormulaC62H64F4N8O6S
Molecular Weight1125.30 g/mol
Exact Mass1124.46
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid
SMILESCc1ccc(Cn2cc(CCCC(=O)O)c3ccccc32)cc1.Cc1nn(-c2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)c(C)c1C.O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F3N2O3.C21H24FN5OS.C20H21NO2/c22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18;1-14-15(2)24-27(16(14)3)21-23-18(13-29-21)12-20(28)26-10-8-25(9-11-26)19-6-4-17(22)5-7-19;1-15-9-11-16(12-10-15)13-21-14-17(5-4-8-20(22)23)18-6-2-3-7-19(18)21/h1-7,12-13H,8-11,14H2;4-7,13H,8-12H2,1-3H3;2-3,6-7,9-12,14H,4-5,8,13H2,1H3,(H,22,23)/b7-5+;;
InChIKeyRBHBMXSYJZKFPR-WVKUUHRJSA-N
XLogP11.49
TPSA138.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.30
LogP ≤ 511.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid with MolForge

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;4-[1-[(4-fluorophenyl)methyl]indol-3-yl]butanoic acid;N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]acetamide
CID 162082225

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid (CID 160577051) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid is Cc1ccc(Cn2cc(CCCC(=O)O)c3ccccc32)cc1.Cc1nn(-c2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)c(C)c1C.O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid?
The InChIKey is RBHBMXSYJZKFPR-WVKUUHRJSA-N. The full InChI is InChI=1S/C21H19F3N2O3.C21H24FN5OS.C20H21NO2/c22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18;1-14-15(2)24-27(16(14)3)21-23-18(13-29-21)12-20(28)26-10-8-25(9-11-26)19-6-4-17(22)5-7-19;1-15-9-11-16(12-10-15)13-21-14-17(5-4-8-20(22)23)18-6-2-3-7-19(18)21/h1-7,12-13H,8-11,14H2;4-7,13H,8-12H2,1-3H3;2-3,6-7,9-12,14H,4-5,8,13H2,1H3,(H,22,23)/b7-5+;;.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid has a molecular weight of 1125.30 g/mol, XLogP of 11.49, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(3,4,5-trimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethanone;4-[1-[(4-methylphenyl)methyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 160577051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).