About (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
(3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 20694460) has the molecular formula C29H31Cl2FN2O2S
and a molecular weight of 561.55 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone |
|---|
| PubChem CID | 20694460 |
|---|
| Molecular Formula | C29H31Cl2FN2O2S |
|---|
| Molecular Weight | 561.55 g/mol |
|---|
| Exact Mass | 560.15 |
|---|
| IUPAC Name | (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone |
|---|
| SMILES | O=C(c1cc(Cl)cc(Cl)c1)N1CC(CN2CCC(COCc3ccc(F)cc3)CC2)C(c2ccsc2)C1 |
|---|
| InChI | InChI=1S/C29H31Cl2FN2O2S/c30-25-11-23(12-26(31)13-25)29(35)34-15-24(28(16-34)22-7-10-37-19-22)14-33-8-5-21(6-9-33)18-36-17-20-1-3-27(32)4-2-20/h1-4,7,10-13,19,21,24,28H,5-6,8-9,14-18H2 |
|---|
| InChIKey | JHAVADRNXKZGRW-UHFFFAOYSA-N |
|---|
| XLogP | 6.98 |
|---|
| TPSA | 32.78 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 561.55 |
| LogP ≤ 5 | 6.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 20694460) is (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is O=C(c1cc(Cl)cc(Cl)c1)N1CC(CN2CCC(COCc3ccc(F)cc3)CC2)C(c2ccsc2)C1.
What is the InChIKey of (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is JHAVADRNXKZGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2FN2O2S/c30-25-11-23(12-26(31)13-25)29(35)34-15-24(28(16-34)22-7-10-37-19-22)14-33-8-5-21(6-9-33)18-36-17-20-1-3-27(32)4-2-20/h1-4,7,10-13,19,21,24,28H,5-6,8-9,14-18H2.
What are the key properties of (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
(3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 561.55 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)-[3-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 20694460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).