About N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 118940468) has the molecular formula C26H27F3N4O4
and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 118940468 |
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| Molecular Formula | C26H27F3N4O4 |
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| Molecular Weight | 516.52 g/mol |
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| Exact Mass | 516.20 |
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| IUPAC Name | N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide |
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| SMILES | Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOC[C@H]2C)c1 |
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| InChI | InChI=1S/C26H27F3N4O4/c1-16-15-36-8-6-33(16)23-11-19(12-24(32-23)37-9-7-34)22-13-21(14-30-17(22)2)31-25(35)18-4-3-5-20(10-18)26(27,28)29/h3-5,10-14,16,34H,6-9,15H2,1-2H3,(H,31,35)/t16-/m1/s1 |
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| InChIKey | QPXMDQYSIXHDTF-MRXNPFEDSA-N |
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| XLogP | 4.32 |
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| TPSA | 96.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.52 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 118940468) is N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOC[C@H]2C)c1.
What is the InChIKey of N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QPXMDQYSIXHDTF-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-16-15-36-8-6-33(16)23-11-19(12-24(32-23)37-9-7-34)22-13-21(14-30-17(22)2)31-25(35)18-4-3-5-20(10-18)26(27,28)29/h3-5,10-14,16,34H,6-9,15H2,1-2H3,(H,31,35)/t16-/m1/s1.
What are the key properties of N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 516.52 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-hydroxyethoxy)-6-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118940468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).