About 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide
4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide (PubChem CID 59585997) has the molecular formula C32H31F3N4O2
and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide.
Molecular Properties
| Compound Name | 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide |
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| PubChem CID | 59585997 |
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| Molecular Formula | C32H31F3N4O2 |
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| Molecular Weight | 560.62 g/mol |
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| Exact Mass | 560.24 |
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| IUPAC Name | 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide |
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| SMILES | [C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(C(=O)NCC4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1 |
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| InChI | InChI=1S/C32H31F3N4O2/c1-20(2)27-16-26(36-3)17-28-29(27)41-31(38-28)24-8-6-23(7-9-24)30(40)37-18-21-12-14-39(15-13-21)19-22-4-10-25(11-5-22)32(33,34)35/h4-11,16-17,20-21H,12-15,18-19H2,1-2H3,(H,37,40) |
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| InChIKey | YUUNPHPKAZXLJY-UHFFFAOYSA-N |
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| XLogP | 7.83 |
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| TPSA | 62.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 560.62 |
| LogP ≤ 5 | 7.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide (CID 59585997) is 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide is [C-]#[N+]c1cc(C(C)C)c2oc(-c3ccc(C(=O)NCC4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)nc2c1.
What is the InChIKey of 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is YUUNPHPKAZXLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O2/c1-20(2)27-16-26(36-3)17-28-29(27)41-31(38-28)24-8-6-23(7-9-24)30(40)37-18-21-12-14-39(15-13-21)19-22-4-10-25(11-5-22)32(33,34)35/h4-11,16-17,20-21H,12-15,18-19H2,1-2H3,(H,37,40).
What are the key properties of 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide?
4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 560.62 g/mol, XLogP of 7.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 59585997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).