About N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide
N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide (PubChem CID 156856753) has the molecular formula C31H44FN5O4
and a molecular weight of 569.72 g/mol. Its IUPAC name is N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide.
Molecular Properties
| Compound Name | N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide |
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| PubChem CID | 156856753 |
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| Molecular Formula | C31H44FN5O4 |
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| Molecular Weight | 569.72 g/mol |
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| Exact Mass | 569.34 |
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| IUPAC Name | N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide |
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| SMILES | N#CC1(C(=O)N2CCC(N(Cc3ccc(F)cn3)C(=O)CC3CCOCC3)CC2)CCN(CC2CCOCC2)CC1 |
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| InChI | InChI=1S/C31H44FN5O4/c32-26-1-2-27(34-20-26)22-37(29(38)19-24-5-15-40-16-6-24)28-3-11-36(12-4-28)30(39)31(23-33)9-13-35(14-10-31)21-25-7-17-41-18-8-25/h1-2,20,24-25,28H,3-19,21-22H2 |
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| InChIKey | GQLVNJMERGTPGB-UHFFFAOYSA-N |
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| XLogP | 3.39 |
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| TPSA | 99.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.72 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide?
The IUPAC name of N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide (CID 156856753) is N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide is N#CC1(C(=O)N2CCC(N(Cc3ccc(F)cn3)C(=O)CC3CCOCC3)CC2)CCN(CC2CCOCC2)CC1.
What is the InChIKey of N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide?
The InChIKey is GQLVNJMERGTPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN5O4/c32-26-1-2-27(34-20-26)22-37(29(38)19-24-5-15-40-16-6-24)28-3-11-36(12-4-28)30(39)31(23-33)9-13-35(14-10-31)21-25-7-17-41-18-8-25/h1-2,20,24-25,28H,3-19,21-22H2.
What are the key properties of N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide?
N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide has a molecular weight of 569.72 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-N-[(5-fluoro-2-pyridinyl)methyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 156856753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).