About [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317326) has the molecular formula C26H22F3N3O4
and a molecular weight of 497.47 g/mol. Its IUPAC name is [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.
Molecular Properties
| Compound Name | [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid |
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| PubChem CID | 22317326 |
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| Molecular Formula | C26H22F3N3O4 |
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| Molecular Weight | 497.47 g/mol |
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| Exact Mass | 497.16 |
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| IUPAC Name | [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid |
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| SMILES | Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(C4CC4)cc3NC(=O)O)c2)ccn1 |
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| InChI | InChI=1S/C26H22F3N3O4/c1-14-9-17(7-8-30-14)16-3-2-4-18(10-16)23(33)13-24(34)31-22-12-20(26(27,28)29)19(15-5-6-15)11-21(22)32-25(35)36/h2-4,7-12,15,32H,5-6,13H2,1H3,(H,31,34)(H,35,36) |
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| InChIKey | UJOJLWYXKBDTHW-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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| TPSA | 108.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.47 |
| LogP ≤ 5 | 6.25 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317326) is [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(C4CC4)cc3NC(=O)O)c2)ccn1.
What is the InChIKey of [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is UJOJLWYXKBDTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-14-9-17(7-8-30-14)16-3-2-4-18(10-16)23(33)13-24(34)31-22-12-20(26(27,28)29)19(15-5-6-15)11-21(22)32-25(35)36/h2-4,7-12,15,32H,5-6,13H2,1H3,(H,31,34)(H,35,36).
What are the key properties of [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 497.47 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).