About N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 71698979) has the molecular formula C24H21F6N3O4S
and a molecular weight of 561.50 g/mol. Its IUPAC name is N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
Molecular Properties
| Compound Name | N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide |
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| PubChem CID | 71698979 |
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| Molecular Formula | C24H21F6N3O4S |
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| Molecular Weight | 561.50 g/mol |
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| Exact Mass | 561.12 |
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| IUPAC Name | N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide |
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| SMILES | CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1cc(F)cc(F)c1)c1ccc(NS(C)(=O)=O)c(F)c1 |
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| InChI | InChI=1S/C24H21F6N3O4S/c1-13(15-3-5-20(19(27)9-15)33-38(2,35)36)22(34)31-11-16-4-6-21(24(28,29)30)32-23(16)37-12-14-7-17(25)10-18(26)8-14/h3-10,13,33H,11-12H2,1-2H3,(H,31,34) |
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| InChIKey | KWTKHLYKNKCDDX-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 97.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 561.50 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 71698979) is N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1cc(F)cc(F)c1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is KWTKHLYKNKCDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3O4S/c1-13(15-3-5-20(19(27)9-15)33-38(2,35)36)22(34)31-11-16-4-6-21(24(28,29)30)32-23(16)37-12-14-7-17(25)10-18(26)8-14/h3-10,13,33H,11-12H2,1-2H3,(H,31,34).
What are the key properties of N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 561.50 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,5-difluorophenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 71698979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).