[(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
C66H61ClF10N16O6 — CID 158855781
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESC[C@H]1[C@H](Oc2ncc(C(F)(F)F)cc2F)CCCN1C(=O)c1ncccc1-c1ncccn1.Cc1ccc(C(=O)N2CCC[C@@H](Oc3ncc(C(F)(F)F)cc3Cl)[C@@H]2C)c(-n2nccn2)n1.Cc1ccnc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)c1-c1ncccn1
InChIInChI=1S/C23H22F3N5O2.C22H19F4N5O2.C21H20ClF3N6O2/c1-14-8-11-27-20(19(14)21-28-9-4-10-29-21)22(32)31-12-3-5-17(15(31)2)33-18-7-6-16(13-30-18)23(24,25)26;1-13-17(33-20-16(23)11-14(12-30-20)22(24,25)26)6-3-10-31(13)21(32)18-15(5-2-7-27-18)19-28-8-4-9-29-19;1-12-5-6-15(18(29-12)31-27-7-8-28-31)20(32)30-9-3-4-17(13(30)2)33-19-16(22)10-14(11-26-19)21(23,24)25/h4,6-11,13,15,17H,3,5,12H2,1-2H3;2,4-5,7-9,11-13,17H,3,6,10H2,1H3;5-8,10-11,13,17H,3-4,9H2,1-2H3/t15-,17+;2*13-,17+/m000/s1
InChIKeyJAALUOUWXYIXTO-QHSLXNCKSA-N
MW1399.75 g/mol
LogP12.61
Rot. Bonds12
About [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
[(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (PubChem CID 158855781) has the molecular formula C66H61ClF10N16O6 and a molecular weight of 1399.75 g/mol. Its IUPAC name is [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone |
|---|---|
| PubChem CID | 158855781 |
| Molecular Formula | C66H61ClF10N16O6 |
| Molecular Weight | 1399.75 g/mol |
| Exact Mass | 1398.45 |
| IUPAC Name | [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone |
| SMILES | C[C@H]1[C@H](Oc2ncc(C(F)(F)F)cc2F)CCCN1C(=O)c1ncccc1-c1ncccn1.Cc1ccc(C(=O)N2CCC[C@@H](Oc3ncc(C(F)(F)F)cc3Cl)[C@@H]2C)c(-n2nccn2)n1.Cc1ccnc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)c1-c1ncccn1 |
| InChI | InChI=1S/C23H22F3N5O2.C22H19F4N5O2.C21H20ClF3N6O2/c1-14-8-11-27-20(19(14)21-28-9-4-10-29-21)22(32)31-12-3-5-17(15(31)2)33-18-7-6-16(13-30-18)23(24,25)26;1-13-17(33-20-16(23)11-14(12-30-20)22(24,25)26)6-3-10-31(13)21(32)18-15(5-2-7-27-18)19-28-8-4-9-29-19;1-12-5-6-15(18(29-12)31-27-7-8-28-31)20(32)30-9-3-4-17(13(30)2)33-19-16(22)10-14(11-26-19)21(23,24)25/h4,6-11,13,15,17H,3,5,12H2,1-2H3;2,4-5,7-9,11-13,17H,3,6,10H2,1H3;5-8,10-11,13,17H,3-4,9H2,1-2H3/t15-,17+;2*13-,17+/m000/s1 |
| InChIKey | JAALUOUWXYIXTO-QHSLXNCKSA-N |
| XLogP | 12.61 |
| TPSA | 248.23 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 99 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1399.75 |
| LogP ≤ 5 | 12.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The IUPAC name of [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (CID 158855781) is [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.
What is the SMILES notation for [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The canonical SMILES for [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is C[C@H]1[C@H](Oc2ncc(C(F)(F)F)cc2F)CCCN1C(=O)c1ncccc1-c1ncccn1.Cc1ccc(C(=O)N2CCC[C@@H](Oc3ncc(C(F)(F)F)cc3Cl)[C@@H]2C)c(-n2nccn2)n1.Cc1ccnc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)c1-c1ncccn1.
What is the InChIKey of [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The InChIKey is JAALUOUWXYIXTO-QHSLXNCKSA-N. The full InChI is InChI=1S/C23H22F3N5O2.C22H19F4N5O2.C21H20ClF3N6O2/c1-14-8-11-27-20(19(14)21-28-9-4-10-29-21)22(32)31-12-3-5-17(15(31)2)33-18-7-6-16(13-30-18)23(24,25)26;1-13-17(33-20-16(23)11-14(12-30-20)22(24,25)26)6-3-10-31(13)21(32)18-15(5-2-7-27-18)19-28-8-4-9-29-19;1-12-5-6-15(18(29-12)31-27-7-8-28-31)20(32)30-9-3-4-17(13(30)2)33-19-16(22)10-14(11-26-19)21(23,24)25/h4,6-11,13,15,17H,3,5,12H2,1-2H3;2,4-5,7-9,11-13,17H,3,6,10H2,1H3;5-8,10-11,13,17H,3-4,9H2,1-2H3/t15-,17+;2*13-,17+/m000/s1.
What are the key properties of [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
[(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone has a molecular weight of 1399.75 g/mol, XLogP of 12.61, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone;[(2S,3R)-3-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone;(4-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 158855781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158855781 — identifiers, structure, computed properties (public domain)
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