About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide (PubChem CID 21097215) has the molecular formula C28H29F3N6O4S
and a molecular weight of 602.64 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide.
Molecular Properties
| Compound Name | N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide |
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| PubChem CID | 21097215 |
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| Molecular Formula | C28H29F3N6O4S |
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| Molecular Weight | 602.64 g/mol |
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| Exact Mass | 602.19 |
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| IUPAC Name | N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide |
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| SMILES | COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4ccc(C(F)(F)F)nc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O |
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| InChI | InChI=1S/C28H29F3N6O4S/c1-16-7-8-17(11-23(16)37-15-22(34-36-37)18-9-10-24(32-14-18)28(29,30)31)26(38)33-20-12-19(27(2,3)4)13-21(25(20)41-5)35-42(6,39)40/h7-15,35H,1-6H3,(H,33,38) |
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| InChIKey | GPFSUHSBJPHNFG-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 128.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.64 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide (CID 21097215) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4ccc(C(F)(F)F)nc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide?
The InChIKey is GPFSUHSBJPHNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O4S/c1-16-7-8-17(11-23(16)37-15-22(34-36-37)18-9-10-24(32-14-18)28(29,30)31)26(38)33-20-12-19(27(2,3)4)13-21(25(20)41-5)35-42(6,39)40/h7-15,35H,1-6H3,(H,33,38).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide has a molecular weight of 602.64 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]triazol-1-yl]benzamide is sourced from PubChem (CID 21097215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).