About 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (PubChem CID 53317008) has the molecular formula C28H21F6N5O2
and a molecular weight of 573.50 g/mol. Its IUPAC name is 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide.
Molecular Properties
| Compound Name | 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide |
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| PubChem CID | 53317008 |
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| Molecular Formula | C28H21F6N5O2 |
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| Molecular Weight | 573.50 g/mol |
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| Exact Mass | 573.16 |
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| IUPAC Name | 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide |
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| SMILES | N#Cc1cc(C(F)(F)F)c2oc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1 |
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| InChI | InChI=1S/C28H21F6N5O2/c29-27(30,31)20-5-6-23(36-15-20)39-9-7-16(8-10-39)14-37-25(40)18-1-3-19(4-2-18)26-38-22-12-17(13-35)11-21(24(22)41-26)28(32,33)34/h1-6,11-12,15-16H,7-10,14H2,(H,37,40) |
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| InChIKey | OLVVOKKSSVMIKE-UHFFFAOYSA-N |
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| XLogP | 6.45 |
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| TPSA | 95.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.50 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (CID 53317008) is 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is N#Cc1cc(C(F)(F)F)c2oc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.
What is the InChIKey of 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is OLVVOKKSSVMIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N5O2/c29-27(30,31)20-5-6-23(36-15-20)39-9-7-16(8-10-39)14-37-25(40)18-1-3-19(4-2-18)26-38-22-12-17(13-35)11-21(24(22)41-26)28(32,33)34/h1-6,11-12,15-16H,7-10,14H2,(H,37,40).
What are the key properties of 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 573.50 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 53317008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).