About [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide
[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide (PubChem CID 154490405) has the molecular formula C23H26ClF3N5-
and a molecular weight of 464.94 g/mol. Its IUPAC name is [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide.
Molecular Properties
| Compound Name | [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide |
|---|
| PubChem CID | 154490405 |
|---|
| Molecular Formula | C23H26ClF3N5- |
|---|
| Molecular Weight | 464.94 g/mol |
|---|
| Exact Mass | 464.18 |
|---|
| IUPAC Name | [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide |
|---|
| SMILES | CN1CCC(Cn2c(C([NH-])Cc3cc(Cl)c(N)c(C(F)(F)F)c3)nc3ccccc32)CC1 |
|---|
| InChI | InChI=1S/C23H26ClF3N5/c1-31-8-6-14(7-9-31)13-32-20-5-3-2-4-19(20)30-22(32)18(28)12-15-10-16(23(25,26)27)21(29)17(24)11-15/h2-5,10-11,14,18,28H,6-9,12-13,29H2,1H3/q-1 |
|---|
| InChIKey | WQEJCZBGFFROHE-UHFFFAOYSA-N |
|---|
| XLogP | 5.97 |
|---|
| TPSA | 70.88 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 464.94 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Analyze [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide 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 [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide?
The IUPAC name of [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide (CID 154490405) is [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide.
What is the SMILES notation for [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide?
The canonical SMILES for [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide is CN1CCC(Cn2c(C([NH-])Cc3cc(Cl)c(N)c(C(F)(F)F)c3)nc3ccccc32)CC1.
What is the InChIKey of [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide?
The InChIKey is WQEJCZBGFFROHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N5/c1-31-8-6-14(7-9-31)13-32-20-5-3-2-4-19(20)30-22(32)18(28)12-15-10-16(23(25,26)27)21(29)17(24)11-15/h2-5,10-11,14,18,28H,6-9,12-13,29H2,1H3/q-1.
What are the key properties of [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide?
[2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide has a molecular weight of 464.94 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]ethyl]azanide is sourced from PubChem (CID 154490405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).