About 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone
1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone (PubChem CID 118859624) has the molecular formula C33H30ClFN6O
and a molecular weight of 581.10 g/mol. Its IUPAC name is 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone.
Molecular Properties
| Compound Name | 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone |
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| PubChem CID | 118859624 |
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| Molecular Formula | C33H30ClFN6O |
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| Molecular Weight | 581.10 g/mol |
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| Exact Mass | 580.22 |
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| IUPAC Name | 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone |
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| SMILES | O=C(CF)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1 |
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| InChI | InChI=1S/C33H30ClFN6O/c34-28-10-12-32(41-22-37-38-39-41)30(19-28)27-9-11-31(36-21-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-40(16-14-24)33(42)20-35/h1-12,18-19,21-22,24,29H,13-17,20H2/t29-/m0/s1 |
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| InChIKey | GCPPPUXXKSPSRQ-LJAQVGFWSA-N |
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| XLogP | 6.43 |
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| TPSA | 76.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.10 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone?
The IUPAC name of 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone (CID 118859624) is 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone?
The canonical SMILES for 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone is O=C(CF)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1.
What is the InChIKey of 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone?
The InChIKey is GCPPPUXXKSPSRQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H30ClFN6O/c34-28-10-12-32(41-22-37-38-39-41)30(19-28)27-9-11-31(36-21-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-40(16-14-24)33(42)20-35/h1-12,18-19,21-22,24,29H,13-17,20H2/t29-/m0/s1.
What are the key properties of 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone?
1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone has a molecular weight of 581.10 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone is sourced from PubChem (CID 118859624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).