About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (PubChem CID 138603080) has the molecular formula C20H18ClF3N4O2S
and a molecular weight of 470.90 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.
Molecular Properties
| Compound Name | N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide |
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| PubChem CID | 138603080 |
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| Molecular Formula | C20H18ClF3N4O2S |
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| Molecular Weight | 470.90 g/mol |
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| Exact Mass | 470.08 |
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| IUPAC Name | N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide |
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| SMILES | Cc1cc(CSc2ccccc2C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)on1 |
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| InChI | InChI=1S/C20H18ClF3N4O2S/c1-12-8-14(30-28-12)11-31-17-5-3-2-4-15(17)19(29)26-7-6-25-18-16(21)9-13(10-27-18)20(22,23)24/h2-5,8-10H,6-7,11H2,1H3,(H,25,27)(H,26,29) |
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| InChIKey | YDNRIDHAWICLEK-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 80.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.90 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (CID 138603080) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is Cc1cc(CSc2ccccc2C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)on1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The InChIKey is YDNRIDHAWICLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S/c1-12-8-14(30-28-12)11-31-17-5-3-2-4-15(17)19(29)26-7-6-25-18-16(21)9-13(10-27-18)20(22,23)24/h2-5,8-10H,6-7,11H2,1H3,(H,25,27)(H,26,29).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 470.90 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 138603080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).