About N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46100645) has the molecular formula C26H17ClF4N4O2
and a molecular weight of 528.89 g/mol. Its IUPAC name is N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| PubChem CID | 46100645 |
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| Molecular Formula | C26H17ClF4N4O2 |
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| Molecular Weight | 528.89 g/mol |
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| Exact Mass | 528.10 |
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| IUPAC Name | N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| SMILES | O=C(c1cnn(-c2ccccc2)c1C(F)(F)F)N(Cc1ccc(F)cc1)Cc1nc2cc(Cl)ccc2o1 |
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| InChI | InChI=1S/C26H17ClF4N4O2/c27-17-8-11-22-21(12-17)33-23(37-22)15-34(14-16-6-9-18(28)10-7-16)25(36)20-13-32-35(24(20)26(29,30)31)19-4-2-1-3-5-19/h1-13H,14-15H2 |
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| InChIKey | BSZWLUCJEGWDGG-UHFFFAOYSA-N |
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| XLogP | 6.67 |
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| TPSA | 64.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.89 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46100645) is N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(c1cnn(-c2ccccc2)c1C(F)(F)F)N(Cc1ccc(F)cc1)Cc1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is BSZWLUCJEGWDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF4N4O2/c27-17-8-11-22-21(12-17)33-23(37-22)15-34(14-16-6-9-18(28)10-7-16)25(36)20-13-32-35(24(20)26(29,30)31)19-4-2-1-3-5-19/h1-13H,14-15H2.
What are the key properties of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 528.89 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46100645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).