About 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride (PubChem CID 57400916) has the molecular formula C23H26ClF3N6O2
and a molecular weight of 510.95 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride.
Molecular Properties
| Compound Name | 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride |
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| PubChem CID | 57400916 |
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| Molecular Formula | C23H26ClF3N6O2 |
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| Molecular Weight | 510.95 g/mol |
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| Exact Mass | 510.18 |
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| IUPAC Name | 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride |
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| SMILES | COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(C)=O)C[C@H]1c1ccccc1.Cl |
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| InChI | InChI=1S/C23H25F3N6O2.ClH/c1-15(33)31-11-10-20(19(14-31)16-6-4-3-5-7-16)27-13-17-12-18(8-9-21(17)34-2)32-22(23(24,25)26)28-29-30-32;/h3-9,12,19-20,27H,10-11,13-14H2,1-2H3;1H/t19-,20-;/m0./s1 |
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| InChIKey | GTUFRMYIECCQGJ-FKLPMGAJSA-N |
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| XLogP | 3.61 |
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| TPSA | 85.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.95 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride (CID 57400916) is 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(C)=O)C[C@H]1c1ccccc1.Cl.
What is the InChIKey of 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride?
The InChIKey is GTUFRMYIECCQGJ-FKLPMGAJSA-N. The full InChI is InChI=1S/C23H25F3N6O2.ClH/c1-15(33)31-11-10-20(19(14-31)16-6-4-3-5-7-16)27-13-17-12-18(8-9-21(17)34-2)32-22(23(24,25)26)28-29-30-32;/h3-9,12,19-20,27H,10-11,13-14H2,1-2H3;1H/t19-,20-;/m0./s1.
What are the key properties of 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride?
1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride has a molecular weight of 510.95 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 57400916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).