About N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (PubChem CID 155525737) has the molecular formula C32H25ClF3N5O3
and a molecular weight of 620.03 g/mol. Its IUPAC name is N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide |
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| PubChem CID | 155525737 |
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| Molecular Formula | C32H25ClF3N5O3 |
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| Molecular Weight | 620.03 g/mol |
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| Exact Mass | 619.16 |
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| IUPAC Name | N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide |
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| SMILES | O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C32H25ClF3N5O3/c33-23-14-22(15-26(42)17-23)30-27(20-6-8-37-9-7-20)19-41(39-30)25-3-1-2-24(18-25)38-31(43)21-4-5-29(28(16-21)32(34,35)36)40-10-12-44-13-11-40/h1-9,14-19,42H,10-13H2,(H,38,43) |
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| InChIKey | WYUBUECXXSJUPJ-UHFFFAOYSA-N |
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| XLogP | 7.07 |
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| TPSA | 92.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.03 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide (CID 155525737) is N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
The InChIKey is WYUBUECXXSJUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3N5O3/c33-23-14-22(15-26(42)17-23)30-27(20-6-8-37-9-7-20)19-41(39-30)25-3-1-2-24(18-25)38-31(43)21-4-5-29(28(16-21)32(34,35)36)40-10-12-44-13-11-40/h1-9,14-19,42H,10-13H2,(H,38,43).
What are the key properties of N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide?
N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide has a molecular weight of 620.03 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155525737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).