About 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 22249312) has the molecular formula C27H30F3N5O2
and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
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| PubChem CID | 22249312 |
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| Molecular Formula | C27H30F3N5O2 |
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| Molecular Weight | 513.56 g/mol |
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| Exact Mass | 513.24 |
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| IUPAC Name | 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
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| SMILES | CN1CCC(CCOc2cc(CNc3ncccc3C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1 |
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| InChI | InChI=1S/C27H30F3N5O2/c1-35-13-8-19(9-14-35)10-15-37-24-16-20(7-12-31-24)18-33-25-23(6-3-11-32-25)26(36)34-22-5-2-4-21(17-22)27(28,29)30/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,32,33)(H,34,36) |
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| InChIKey | CUMQTVPKMVNWHU-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 79.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.56 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 22249312) is 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCC(CCOc2cc(CNc3ncccc3C(=O)Nc3cccc(C(F)(F)F)c3)ccn2)CC1.
What is the InChIKey of 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is CUMQTVPKMVNWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-35-13-8-19(9-14-35)10-15-37-24-16-20(7-12-31-24)18-33-25-23(6-3-11-32-25)26(36)34-22-5-2-4-21(17-22)27(28,29)30/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,32,33)(H,34,36).
What are the key properties of 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 22249312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).