About N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide
N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide (PubChem CID 23080140) has the molecular formula C25H28F3N7O3
and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide.
Molecular Properties
| Compound Name | N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide |
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| PubChem CID | 23080140 |
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| Molecular Formula | C25H28F3N7O3 |
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| Molecular Weight | 531.54 g/mol |
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| Exact Mass | 531.22 |
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| IUPAC Name | N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide |
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| SMILES | COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCN(C(=O)CNC(C)=O)CC1c1ccccc1 |
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| InChI | InChI=1S/C25H28F3N7O3/c1-16(36)29-14-23(37)34-11-10-21(20(15-34)17-6-4-3-5-7-17)30-13-18-12-19(8-9-22(18)38-2)35-24(25(26,27)28)31-32-33-35/h3-9,12,20-21,30H,10-11,13-15H2,1-2H3,(H,29,36) |
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| InChIKey | KEBGEOSFYGRLDX-UHFFFAOYSA-N |
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| XLogP | 2.30 |
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| TPSA | 114.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.54 |
| LogP ≤ 5 | 2.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide (CID 23080140) is N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide is COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCN(C(=O)CNC(C)=O)CC1c1ccccc1.
What is the InChIKey of N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is KEBGEOSFYGRLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-16(36)29-14-23(37)34-11-10-21(20(15-34)17-6-4-3-5-7-17)30-13-18-12-19(8-9-22(18)38-2)35-24(25(26,27)28)31-32-33-35/h3-9,12,20-21,30H,10-11,13-15H2,1-2H3,(H,29,36).
What are the key properties of N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide?
N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 531.54 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 23080140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).