About 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide
5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide (PubChem CID 58920100) has the molecular formula C28H21ClF5N3O
and a molecular weight of 545.94 g/mol. Its IUPAC name is 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide.
Molecular Properties
| Compound Name | 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide |
|---|
| PubChem CID | 58920100 |
|---|
| Molecular Formula | C28H21ClF5N3O |
|---|
| Molecular Weight | 545.94 g/mol |
|---|
| Exact Mass | 545.13 |
|---|
| IUPAC Name | 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide |
|---|
| SMILES | NC(=O)c1cc(CN[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)ccc1F |
|---|
| InChI | InChI=1S/C28H21ClF5N3O/c29-21-7-9-25(36-16-21)27(14-17-4-2-1-3-5-17,19-11-20(28(32,33)34)13-22(30)12-19)37-15-18-6-8-24(31)23(10-18)26(35)38/h1-13,16,37H,14-15H2,(H2,35,38)/t27-/m0/s1 |
|---|
| InChIKey | GKIKGZSGEMACTK-MHZLTWQESA-N |
|---|
| XLogP | 6.41 |
|---|
| TPSA | 68.01 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 545.94 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide 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 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide?
The IUPAC name of 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide (CID 58920100) is 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide is NC(=O)c1cc(CN[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)ccc1F.
What is the InChIKey of 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide?
The InChIKey is GKIKGZSGEMACTK-MHZLTWQESA-N. The full InChI is InChI=1S/C28H21ClF5N3O/c29-21-7-9-25(36-16-21)27(14-17-4-2-1-3-5-17,19-11-20(28(32,33)34)13-22(30)12-19)37-15-18-6-8-24(31)23(10-18)26(35)38/h1-13,16,37H,14-15H2,(H2,35,38)/t27-/m0/s1.
What are the key properties of 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide?
5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide has a molecular weight of 545.94 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzamide is sourced from PubChem (CID 58920100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).