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1-[4-[Bis(4-Fluorophenyl)Methyl]Piperazin-1-Yl]-3-[2-[(2-Methoxyphenoxy)Methyl]-1,3-Thiazolidin-3-Yl]Propane-1,3-Dione
1. Names and Identifiers
- 1.1 Name
- 1-[4-[Bis(4-Fluorophenyl)Methyl]Piperazin-1-Yl]-3-[2-[(2-Methoxyphenoxy)Methyl]-1,3-Thiazolidin-3-Yl]Propane-1,3-Dione
- 1.2 Synonyms
- 1,3-Propanedione,1-[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-3-[2-[(2-methoxyphenoxy)methyl]-3-thiazolidinyl]; 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(2-methoxyphenox y)methyl]thiazolidin-3-yl]propane-1,3-dione; 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propane-1,3-dione; 1-[4-[BIS(4-FLUOROPHENYL)METHYL]PIPERAZIN-1-YL]-3-[2-[(2-METHOXYPHENOXY)METHYL]THIAZOLIDIN-3-YL]PROPANE-1,3-DIONE; 1-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-3-[2-(2-methoxyphenoxymethyl)-1,3-thiazolidin-3-yl]propane-1,3-dione; AC1MIO5X; CHEMBL151580; CTK4D0815; dwniujlsezpcrp-uhfffaoysa-n; HE226116; KB-217463; piperazine, 1-(bis(4-fluorophenyl)methyl)-4-(3-(2-((2-methoxyphenoxy)methyl)-3-thiazolidinyl)-1,3-dioxopropyl)-; Piperazine,1-[bis(4-fluorophenyl)methyl]-4-[3-[2-[(2-methoxyphenoxy)methyl]-3-thiazolidinyl]-1,3-dioxopropyl]-(9CI);
- 1.3 CAS No.
- 161364-79-0
- 1.4 CID
- 3074768
- 1.5 Molecular Formula
- C31H33F2N3O4S
- 1.6 Inchi
- InChI=1S/C31H33F2N3O4S/c1-39-26-4-2-3-5-27(26)40-21-30-36(18-19-41-30)29(38)20-28(37)34-14-16-35(17-15-34)31(22-6-10-24(32)11-7-22)23-8-12-25(33)13-9-23/h2-13,30-31H,14-21H2,1H3
- 1.7 InChkey
- DWNIUJLSEZPCRP-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- COC1=CC=CC=C1OCC2N(CCS2)C(=O)CC(=O)N3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
- 1.9 Isomers Smiles
- COC1=CC=CC=C1OCC2N(CCS2)C(=O)CC(=O)N3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
2. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
3. Computed Properties
- Molecular Weight：581.679g/mol
- Molecular Formula：C31H33F2N3O4S
- Compound Is Canonicalized：True
- Exact Mass：4.8
- XLogP3-AA：581.21598404
- Monoisotopic Mass：581.21598404
- Complexity：825
- Rotatable Bond Count：9
- Hydrogen Bond Donor Count：0
- Hydrogen Bond Acceptor Count：8
- Topological Polar Surface Area：87.6
- Heavy Atom Count：：41
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：1
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADcfB7OYBAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAABUAAAHwQAAAAADCzl2A6yBoMABAiIAiFSEACCCABgIBAIiAEOjIgPZiqM8RuXOCrkxhG6qAeQwMAOAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==
4. Realated Product Infomation
EN![1-[4-[Bis(4-Fluorophenyl)Methyl]Piperazin-1-Yl]-3-[2-[(2-Methoxyphenoxy)Methyl]-1,3-Thiazolidin-3-Yl]Propane-1,3-Dione structure](https://structimg.guidechem.com/10/34/69153.png)
