About 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide
3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 23614739) has the molecular formula C30H37FN4O4
and a molecular weight of 536.65 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide.
Molecular Properties
| Compound Name | 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide |
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| PubChem CID | 23614739 |
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| Molecular Formula | C30H37FN4O4 |
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| Molecular Weight | 536.65 g/mol |
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| Exact Mass | 536.28 |
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| IUPAC Name | 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide |
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| SMILES | CN(C(=O)N1CC(c2ccccc2F)=CC1(CO)c1ccccc1)C1CCN(C(=O)CN2CCOCC2)CC1 |
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| InChI | InChI=1S/C30H37FN4O4/c1-32(25-11-13-34(14-12-25)28(37)21-33-15-17-39-18-16-33)29(38)35-20-23(26-9-5-6-10-27(26)31)19-30(35,22-36)24-7-3-2-4-8-24/h2-10,19,25,36H,11-18,20-22H2,1H3 |
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| InChIKey | XQNZBHQKQLSXRX-UHFFFAOYSA-N |
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| XLogP | 2.79 |
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| TPSA | 76.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.65 |
| LogP ≤ 5 | 2.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide (CID 23614739) is 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide is CN(C(=O)N1CC(c2ccccc2F)=CC1(CO)c1ccccc1)C1CCN(C(=O)CN2CCOCC2)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is XQNZBHQKQLSXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-32(25-11-13-34(14-12-25)28(37)21-33-15-17-39-18-16-33)29(38)35-20-23(26-9-5-6-10-27(26)31)19-30(35,22-36)24-7-3-2-4-8-24/h2-10,19,25,36H,11-18,20-22H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide?
3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 536.65 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-(hydroxymethyl)-N-methyl-N-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 23614739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).