About N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 58366439) has the molecular formula C28H27F3N6O2
and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.
Molecular Properties
| Compound Name | N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide |
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| PubChem CID | 58366439 |
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| Molecular Formula | C28H27F3N6O2 |
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| Molecular Weight | 536.56 g/mol |
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| Exact Mass | 536.21 |
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| IUPAC Name | N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide |
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| SMILES | COc1c(CN2CCCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1 |
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| InChI | InChI=1S/C28H27F3N6O2/c1-18-7-8-19(13-25(18)37-17-24(34-35-37)20-6-5-9-32-15-20)27(38)33-23-14-22(28(29,30)31)12-21(26(23)39-2)16-36-10-3-4-11-36/h5-9,12-15,17H,3-4,10-11,16H2,1-2H3,(H,33,38) |
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| InChIKey | KYGFNMMAWBPYMI-UHFFFAOYSA-N |
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| XLogP | 5.51 |
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| TPSA | 85.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.56 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The IUPAC name of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 58366439) is N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.
What is the SMILES notation for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The canonical SMILES for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is COc1c(CN2CCCC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1.
What is the InChIKey of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The InChIKey is KYGFNMMAWBPYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-18-7-8-19(13-25(18)37-17-24(34-35-37)20-6-5-9-32-15-20)27(38)33-23-14-22(28(29,30)31)12-21(26(23)39-2)16-36-10-3-4-11-36/h5-9,12-15,17H,3-4,10-11,16H2,1-2H3,(H,33,38).
What are the key properties of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 536.56 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 58366439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).