About 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide (PubChem CID 11541885) has the molecular formula C33H34FN5O5S
and a molecular weight of 631.73 g/mol. Its IUPAC name is 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide.
Molecular Properties
| Compound Name | 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide |
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| PubChem CID | 11541885 |
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| Molecular Formula | C33H34FN5O5S |
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| Molecular Weight | 631.73 g/mol |
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| Exact Mass | 631.23 |
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| IUPAC Name | 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide |
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| SMILES | CNC(=O)c1cc(NC(=O)N(c2ccccc2)C2CCN(Cc3ccc(Oc4ccc(S(C)(=O)=O)cc4)nc3)CC2)ccc1F |
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| InChI | InChI=1S/C33H34FN5O5S/c1-35-32(40)29-20-24(9-14-30(29)34)37-33(41)39(25-6-4-3-5-7-25)26-16-18-38(19-17-26)22-23-8-15-31(36-21-23)44-27-10-12-28(13-11-27)45(2,42)43/h3-15,20-21,26H,16-19,22H2,1-2H3,(H,35,40)(H,37,41) |
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| InChIKey | NKSNSHRSLJZYOC-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 120.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.73 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
The IUPAC name of 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide (CID 11541885) is 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
The canonical SMILES for 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide is CNC(=O)c1cc(NC(=O)N(c2ccccc2)C2CCN(Cc3ccc(Oc4ccc(S(C)(=O)=O)cc4)nc3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
The InChIKey is NKSNSHRSLJZYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O5S/c1-35-32(40)29-20-24(9-14-30(29)34)37-33(41)39(25-6-4-3-5-7-25)26-16-18-38(19-17-26)22-23-8-15-31(36-21-23)44-27-10-12-28(13-11-27)45(2,42)43/h3-15,20-21,26H,16-19,22H2,1-2H3,(H,35,40)(H,37,41).
What are the key properties of 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide?
2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide has a molecular weight of 631.73 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-5-[[[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide is sourced from PubChem (CID 11541885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).