About 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 22249269) has the molecular formula C28H32F3N5O2
and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
|---|
| PubChem CID | 22249269 |
|---|
| Molecular Formula | C28H32F3N5O2 |
|---|
| Molecular Weight | 527.59 g/mol |
|---|
| Exact Mass | 527.25 |
|---|
| IUPAC Name | 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
|---|
| SMILES | CN1CCC(CCCOc2cc(CNc3ncccc3C(=O)Nc3ccc(C(F)(F)F)cc3)ccn2)CC1 |
|---|
| InChI | InChI=1S/C28H32F3N5O2/c1-36-15-11-20(12-16-36)4-3-17-38-25-18-21(10-14-32-25)19-34-26-24(5-2-13-33-26)27(37)35-23-8-6-22(7-9-23)28(29,30)31/h2,5-10,13-14,18,20H,3-4,11-12,15-17,19H2,1H3,(H,33,34)(H,35,37) |
|---|
| InChIKey | RWGCMIAKFYQOLL-UHFFFAOYSA-N |
|---|
| XLogP | 5.86 |
|---|
| TPSA | 79.38 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 527.59 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide 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-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 22249269) is 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCC(CCCOc2cc(CNc3ncccc3C(=O)Nc3ccc(C(F)(F)F)cc3)ccn2)CC1.
What is the InChIKey of 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is RWGCMIAKFYQOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-36-15-11-20(12-16-36)4-3-17-38-25-18-21(10-14-32-25)19-34-26-24(5-2-13-33-26)27(37)35-23-8-6-22(7-9-23)28(29,30)31/h2,5-10,13-14,18,20H,3-4,11-12,15-17,19H2,1H3,(H,33,34)(H,35,37).
What are the key properties of 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 22249269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).