About 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 66821811) has the molecular formula C24H18F5N3O5S
and a molecular weight of 555.48 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.
Molecular Properties
| Compound Name | 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide |
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| PubChem CID | 66821811 |
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| Molecular Formula | C24H18F5N3O5S |
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| Molecular Weight | 555.48 g/mol |
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| Exact Mass | 555.09 |
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| IUPAC Name | 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide |
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| SMILES | CS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(OC(F)F)cc1 |
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| InChI | InChI=1S/C24H18F5N3O5S/c1-38(35,36)31-22(34)20-19(16-3-2-10-30-21(16)33)17-11-14(24(27,28)29)6-9-18(17)32(20)12-13-4-7-15(8-5-13)37-23(25)26/h2-11,23H,12H2,1H3,(H,30,33)(H,31,34) |
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| InChIKey | HDNRLNJGYRAACO-UHFFFAOYSA-N |
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| XLogP | 4.35 |
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| TPSA | 110.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.48 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (CID 66821811) is 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is HDNRLNJGYRAACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N3O5S/c1-38(35,36)31-22(34)20-19(16-3-2-10-30-21(16)33)17-11-14(24(27,28)29)6-9-18(17)32(20)12-13-4-7-15(8-5-13)37-23(25)26/h2-11,23H,12H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 555.48 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 66821811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).