About N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456719) has the molecular formula C28H27F3N4O4
and a molecular weight of 540.54 g/mol. Its IUPAC name is N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 90456719 |
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| Molecular Formula | C28H27F3N4O4 |
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| Molecular Weight | 540.54 g/mol |
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| Exact Mass | 540.20 |
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| IUPAC Name | N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide |
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| SMILES | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC[C@@H](O)C2=O)c1 |
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| InChI | InChI=1S/C28H27F3N4O4/c1-17-5-6-21(32-26(37)18-3-2-4-20(13-18)28(29,30)31)16-22(17)19-14-24(34-9-11-39-12-10-34)33-25(15-19)35-8-7-23(36)27(35)38/h2-6,13-16,23,36H,7-12H2,1H3,(H,32,37)/t23-/m1/s1 |
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| InChIKey | KSBSUKHFYJLKDB-HSZRJFAPSA-N |
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| XLogP | 4.26 |
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| TPSA | 95.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 540.54 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 90456719) is N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC[C@@H](O)C2=O)c1.
What is the InChIKey of N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KSBSUKHFYJLKDB-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H27F3N4O4/c1-17-5-6-21(32-26(37)18-3-2-4-20(13-18)28(29,30)31)16-22(17)19-14-24(34-9-11-39-12-10-34)33-25(15-19)35-8-7-23(36)27(35)38/h2-6,13-16,23,36H,7-12H2,1H3,(H,32,37)/t23-/m1/s1.
What are the key properties of N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 540.54 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).