About N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide
N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide (PubChem CID 59541895) has the molecular formula C28H32F3N5O2
and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide.
Molecular Properties
| Compound Name | N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide |
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| PubChem CID | 59541895 |
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| Molecular Formula | C28H32F3N5O2 |
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| Molecular Weight | 527.59 g/mol |
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| Exact Mass | 527.25 |
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| IUPAC Name | N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide |
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| SMILES | C=C(NCC(=O)NC1CN(C2CCC(O)(c3ccc4ncn(C)c4c3)CC2)C1)c1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C28H32F3N5O2/c1-18(19-4-3-5-21(12-19)28(29,30)31)32-14-26(37)34-22-15-36(16-22)23-8-10-27(38,11-9-23)20-6-7-24-25(13-20)35(2)17-33-24/h3-7,12-13,17,22-23,32,38H,1,8-11,14-16H2,2H3,(H,34,37) |
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| InChIKey | DUPRDTUYYIKTPZ-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 82.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 527.59 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide?
The IUPAC name of N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide (CID 59541895) is N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide.
What is the SMILES notation for N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide?
The canonical SMILES for N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide is C=C(NCC(=O)NC1CN(C2CCC(O)(c3ccc4ncn(C)c4c3)CC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide?
The InChIKey is DUPRDTUYYIKTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-18(19-4-3-5-21(12-19)28(29,30)31)32-14-26(37)34-22-15-36(16-22)23-8-10-27(38,11-9-23)20-6-7-24-25(13-20)35(2)17-33-24/h3-7,12-13,17,22-23,32,38H,1,8-11,14-16H2,2H3,(H,34,37).
What are the key properties of N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide?
N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide has a molecular weight of 527.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]acetamide is sourced from PubChem (CID 59541895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).