About N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride
N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride (PubChem CID 12006233) has the molecular formula C23H18Cl2F5N3O3
and a molecular weight of 550.31 g/mol. Its IUPAC name is N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride.
Molecular Properties
| Compound Name | N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride |
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| PubChem CID | 12006233 |
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| Molecular Formula | C23H18Cl2F5N3O3 |
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| Molecular Weight | 550.31 g/mol |
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| Exact Mass | 549.06 |
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| IUPAC Name | N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride |
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| SMILES | O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1cc(C(F)(F)F)ccc1Cl.[Cl-] |
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| InChI | InChI=1S/C23H17ClF5N3O3.ClH/c24-18-8-5-16(23(27,28)29)10-19(18)31-20(33)13-32-9-1-2-14(12-32)11-30-21(34)15-3-6-17(7-4-15)35-22(25)26;/h1-10,12,22H,11,13H2,(H-,30,31,33,34);1H |
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| InChIKey | DWQFSMOKLVHFNV-UHFFFAOYSA-N |
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| XLogP | 1.82 |
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| TPSA | 71.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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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 | 550.31 |
| LogP ≤ 5 | 1.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride?
The IUPAC name of N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride (CID 12006233) is N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride.
What is the SMILES notation for N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride?
The canonical SMILES for N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride is O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1cc(C(F)(F)F)ccc1Cl.[Cl-].
What is the InChIKey of N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride?
The InChIKey is DWQFSMOKLVHFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF5N3O3.ClH/c24-18-8-5-16(23(27,28)29)10-19(18)31-20(33)13-32-9-1-2-14(12-32)11-30-21(34)15-3-6-17(7-4-15)35-22(25)26;/h1-10,12,22H,11,13H2,(H-,30,31,33,34);1H.
What are the key properties of N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride?
N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride has a molecular weight of 550.31 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride is sourced from PubChem (CID 12006233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).