About (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
(2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine (PubChem CID 57123707) has the molecular formula C25H25ClF3N5O
and a molecular weight of 503.96 g/mol. Its IUPAC name is (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine.
Molecular Properties
| Compound Name | (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine |
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| PubChem CID | 57123707 |
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| Molecular Formula | C25H25ClF3N5O |
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| Molecular Weight | 503.96 g/mol |
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| Exact Mass | 503.17 |
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| IUPAC Name | (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine |
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| SMILES | Cc1nnnn1-c1cc(CO[C@H]2CCCN(CC#CCCl)C2c2ccccc2)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C25H25ClF3N5O/c1-18-30-31-32-34(18)22-15-19(14-21(16-22)25(27,28)29)17-35-23-10-7-13-33(12-6-5-11-26)24(23)20-8-3-2-4-9-20/h2-4,8-9,14-16,23-24H,7,10-13,17H2,1H3/t23-,24?/m0/s1 |
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| InChIKey | HIKVKAWDQDTTQN-UXMRNZNESA-N |
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| XLogP | 4.95 |
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| TPSA | 56.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 503.96 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The IUPAC name of (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine (CID 57123707) is (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine.
What is the SMILES notation for (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The canonical SMILES for (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine is Cc1nnnn1-c1cc(CO[C@H]2CCCN(CC#CCCl)C2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
The InChIKey is HIKVKAWDQDTTQN-UXMRNZNESA-N. The full InChI is InChI=1S/C25H25ClF3N5O/c1-18-30-31-32-34(18)22-15-19(14-21(16-22)25(27,28)29)17-35-23-10-7-13-33(12-6-5-11-26)24(23)20-8-3-2-4-9-20/h2-4,8-9,14-16,23-24H,7,10-13,17H2,1H3/t23-,24?/m0/s1.
What are the key properties of (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine?
(2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine has a molecular weight of 503.96 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(4-chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine is sourced from PubChem (CID 57123707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).