About N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide
N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide (PubChem CID 118963930) has the molecular formula C26H26F3N7O2
and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide.
Molecular Properties
| Compound Name | N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide |
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| PubChem CID | 118963930 |
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| Molecular Formula | C26H26F3N7O2 |
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| Molecular Weight | 525.54 g/mol |
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| Exact Mass | 525.21 |
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| IUPAC Name | N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(CN3CCC(O)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cn[nH]c2C)nn1 |
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| InChI | InChI=1S/C26H26F3N7O2/c1-15-3-4-18(9-24(15)36-14-23(33-34-36)22-11-30-32-16(22)2)25(38)31-20-8-17(7-19(10-20)26(27,28)29)12-35-6-5-21(37)13-35/h3-4,7-11,14,21,37H,5-6,12-13H2,1-2H3,(H,30,32)(H,31,38) |
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| InChIKey | FZLGGFFPZVCVAX-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 111.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 525.54 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide?
The IUPAC name of N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide (CID 118963930) is N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCC(O)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cn[nH]c2C)nn1.
What is the InChIKey of N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide?
The InChIKey is FZLGGFFPZVCVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-15-3-4-18(9-24(15)36-14-23(33-34-36)22-11-30-32-16(22)2)25(38)31-20-8-17(7-19(10-20)26(27,28)29)12-35-6-5-21(37)13-35/h3-4,7-11,14,21,37H,5-6,12-13H2,1-2H3,(H,30,32)(H,31,38).
What are the key properties of N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide?
N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide has a molecular weight of 525.54 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 118963930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).