About 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110575) has the molecular formula C26H29ClF4N2O4S
and a molecular weight of 577.04 g/mol. Its IUPAC name is 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
Molecular Properties
| Compound Name | 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide |
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| PubChem CID | 118110575 |
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| Molecular Formula | C26H29ClF4N2O4S |
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| Molecular Weight | 577.04 g/mol |
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| Exact Mass | 576.15 |
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| IUPAC Name | 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide |
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| SMILES | CC1(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCN(Cc2cc(Cl)cc(C(F)(F)F)c2)CC1 |
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| InChI | InChI=1S/C26H29ClF4N2O4S/c1-25(5-7-33(8-6-25)14-16-9-18(26(29,30)31)11-19(27)10-16)15-37-23-13-22(28)21(12-20(23)17-3-4-17)24(34)32-38(2,35)36/h9-13,17H,3-8,14-15H2,1-2H3,(H,32,34) |
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| InChIKey | QZFIAUDHZFQMKI-UHFFFAOYSA-N |
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| XLogP | 5.75 |
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| TPSA | 75.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.04 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110575) is 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CC1(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCN(Cc2cc(Cl)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is QZFIAUDHZFQMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF4N2O4S/c1-25(5-7-33(8-6-25)14-16-9-18(26(29,30)31)11-19(27)10-16)15-37-23-13-22(28)21(12-20(23)17-3-4-17)24(34)32-38(2,35)36/h9-13,17H,3-8,14-15H2,1-2H3,(H,32,34).
What are the key properties of 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 577.04 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).