(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

C84H84ClF5N12O8S3 — CID 162082225

About (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

(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 (PubChem CID 162082225) has the molecular formula C84H84ClF5N12O8S3 and a molecular weight of 1616.32 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;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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162082225
• Molecular Formula: C84H84ClF5N12O8S3
• Molecular Weight: 1616.32 g/mol
• Exact Mass: 1614.53
• IUPAC Name: (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
• SMILES: CC(C)[C@@H](NC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1cccs1.Cc1nn(-c2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)c(C)c1Cl.O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)CCCc1cn(Cc2ccc(F)cc2)c2ccccc12
• InChI: InChI=1S/C24H26N4O2S2.C21H19F3N2O3.C20H21ClFN5OS.C19H18FNO2/c1-18(2)23(21-11-8-14-31-21)26-22(29)17-32(30)16-19-15-25-28(20-9-4-3-5-10-20)24(19)27-12-6-7-13-27;22-21(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;1-13-19(21)14(2)27(24-13)20-23-16(12-29-20)11-18(28)26-9-7-25(8-10-26)17-5-3-15(22)4-6-17;20-16-10-8-14(9-11-16)12-21-13-15(4-3-7-19(22)23)17-5-1-2-6-18(17)21/h3-15,18,23H,16-17H2,1-2H3,(H,26,29);1-7,12-13H,8-11,14H2;3-6,12H,7-11H2,1-2H3;1-2,5-6,8-11,13H,3-4,7,12H2,(H,22,23)/b;7-5+;;/t23-,32+;;;/m1.../s1
• InChIKey: ZCMJOZNOXHKCLZ-BHITUYPCSA-N
• XLogP: 16.15
• TPSA: 207.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.32
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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;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?

The IUPAC name of (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) is (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.

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;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?

The canonical SMILES for (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 is CC(C)[C@@H](NC(=O)C[S@@](=O)Cc1cnn(-c2ccccc2)c1-n1cccc1)c1cccs1.Cc1nn(-c2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)c(C)c1Cl.O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)CCCc1cn(Cc2ccc(F)cc2)c2ccccc12.

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;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?

The InChIKey is ZCMJOZNOXHKCLZ-BHITUYPCSA-N. The full InChI is InChI=1S/C24H26N4O2S2.C21H19F3N2O3.C20H21ClFN5OS.C19H18FNO2/c1-18(2)23(21-11-8-14-31-21)26-22(29)17-32(30)16-19-15-25-28(20-9-4-3-5-10-20)24(19)27-12-6-7-13-27;22-21(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;1-13-19(21)14(2)27(24-13)20-23-16(12-29-20)11-18(28)26-9-7-25(8-10-26)17-5-3-15(22)4-6-17;20-16-10-8-14(9-11-16)12-21-13-15(4-3-7-19(22)23)17-5-1-2-6-18(17)21/h3-15,18,23H,16-17H2,1-2H3,(H,26,29);1-7,12-13H,8-11,14H2;3-6,12H,7-11H2,1-2H3;1-2,5-6,8-11,13H,3-4,7,12H2,(H,22,23)/b;7-5+;;/t23-,32+;;;/m1.../s1.

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;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?

(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 has a molecular weight of 1616.32 g/mol, XLogP of 16.15, 22 rotatable bonds, 2 hydrogen bond donors, and 18 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;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 is sourced from PubChem (CID 162082225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).