About [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
[3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 150615556) has the molecular formula C28H26ClF2N3O2
and a molecular weight of 509.98 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone |
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| PubChem CID | 150615556 |
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| Molecular Formula | C28H26ClF2N3O2 |
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| Molecular Weight | 509.98 g/mol |
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| Exact Mass | 509.17 |
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| IUPAC Name | [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone |
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| SMILES | O=C(c1ccc(-c2cncc(-c3ccnc(C4=CCC(F)(F)CC4)c3)c2)c(Cl)c1)N1CCC(O)CC1 |
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| InChI | InChI=1S/C28H26ClF2N3O2/c29-25-14-20(27(36)34-11-6-23(35)7-12-34)1-2-24(25)22-13-21(16-32-17-22)19-5-10-33-26(15-19)18-3-8-28(30,31)9-4-18/h1-3,5,10,13-17,23,35H,4,6-9,11-12H2 |
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| InChIKey | IUUPSQFXCVMUBI-UHFFFAOYSA-N |
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| XLogP | 6.26 |
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| TPSA | 66.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 509.98 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 150615556) is [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(-c2cncc(-c3ccnc(C4=CCC(F)(F)CC4)c3)c2)c(Cl)c1)N1CCC(O)CC1.
What is the InChIKey of [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is IUUPSQFXCVMUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O2/c29-25-14-20(27(36)34-11-6-23(35)7-12-34)1-2-24(25)22-13-21(16-32-17-22)19-5-10-33-26(15-19)18-3-8-28(30,31)9-4-18/h1-3,5,10,13-17,23,35H,4,6-9,11-12H2.
What are the key properties of [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 509.98 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[2-(4,4-difluorocyclohexen-1-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 150615556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).