4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
C112H136F12N12O12 — CID 158845591
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
SMILESCOc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@@H](C)[C@@H]2CCN(C)[C@H](C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@@H](C)[C@H]2CCN(C)[C@@H](C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)[C@@H]2CCN(C)[C@H](C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)[C@H]2CCN(C)[C@@H](C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/4C28H34F3N3O3/c4*1-16-14-24(37-5)21(27(36)32-16)10-11-23(35)26-18(3)34(22-9-7-6-8-20(22)26)17(2)19-12-13-33(4)25(15-19)28(29,30)31/h4*6-9,14,17,19,25H,10-13,15H2,1-5H3,(H,32,36)/t2*17-,19+,25-;2*17-,19-,25+/m1010/s1
InChIKeyIYUCXEMQJYRFJH-YMEOTGNXSA-N
MW2070.37 g/mol
LogP22.42
Rot. Bonds28
About 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one
4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one (PubChem CID 158845591) has the molecular formula C112H136F12N12O12 and a molecular weight of 2070.37 g/mol. Its IUPAC name is 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one.
Molecular Properties
| Compound Name | 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one |
|---|---|
| PubChem CID | 158845591 |
| Molecular Formula | C112H136F12N12O12 |
| Molecular Weight | 2070.37 g/mol |
| Exact Mass | 2069.02 |
| IUPAC Name | 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one |
| SMILES | COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@@H](C)[C@@H]2CCN(C)[C@H](C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@@H](C)[C@H]2CCN(C)[C@@H](C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)[C@@H]2CCN(C)[C@H](C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)[C@H]2CCN(C)[C@@H](C(F)(F)F)C2)c2ccccc12 |
| InChI | InChI=1S/4C28H34F3N3O3/c4*1-16-14-24(37-5)21(27(36)32-16)10-11-23(35)26-18(3)34(22-9-7-6-8-20(22)26)17(2)19-12-13-33(4)25(15-19)28(29,30)31/h4*6-9,14,17,19,25H,10-13,15H2,1-5H3,(H,32,36)/t2*17-,19+,25-;2*17-,19-,25+/m1010/s1 |
| InChIKey | IYUCXEMQJYRFJH-YMEOTGNXSA-N |
| XLogP | 22.42 |
| TPSA | 269.32 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 148 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2070.37 |
| LogP ≤ 5 | 22.42 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?
The IUPAC name of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one (CID 158845591) is 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?
The canonical SMILES for 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one is COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@@H](C)[C@@H]2CCN(C)[C@H](C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@@H](C)[C@H]2CCN(C)[C@@H](C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)[C@@H]2CCN(C)[C@H](C(F)(F)F)C2)c2ccccc12.COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)[C@H]2CCN(C)[C@@H](C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?
The InChIKey is IYUCXEMQJYRFJH-YMEOTGNXSA-N. The full InChI is InChI=1S/4C28H34F3N3O3/c4*1-16-14-24(37-5)21(27(36)32-16)10-11-23(35)26-18(3)34(22-9-7-6-8-20(22)26)17(2)19-12-13-33(4)25(15-19)28(29,30)31/h4*6-9,14,17,19,25H,10-13,15H2,1-5H3,(H,32,36)/t2*17-,19+,25-;2*17-,19-,25+/m1010/s1.
What are the key properties of 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one?
4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one has a molecular weight of 2070.37 g/mol, XLogP of 22.42, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1R)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2R,4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one;4-methoxy-6-methyl-3-[3-[2-methyl-1-[(1S)-1-[(2S,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]-1H-pyridin-2-one is sourced from PubChem (CID 158845591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158845591 — identifiers, structure, computed properties (public domain)
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