About [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
[3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 141241530) has the molecular formula C28H32ClFN4O2
and a molecular weight of 511.04 g/mol. Its IUPAC name is [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 141241530 |
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| Molecular Formula | C28H32ClFN4O2 |
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| Molecular Weight | 511.04 g/mol |
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| Exact Mass | 510.22 |
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| IUPAC Name | [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone |
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| SMILES | CCc1ccc(C2CC(c3cc(Cc4ccc(F)cc4Cl)[nH]n3)CN(C(=O)N3CCOCC3)C2)cc1 |
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| InChI | InChI=1S/C28H32ClFN4O2/c1-2-19-3-5-20(6-4-19)22-13-23(18-34(17-22)28(35)33-9-11-36-12-10-33)27-16-25(31-32-27)14-21-7-8-24(30)15-26(21)29/h3-8,15-16,22-23H,2,9-14,17-18H2,1H3,(H,31,32) |
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| InChIKey | UUXIWLNSOVJHCI-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 61.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 511.04 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone (CID 141241530) is [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone is CCc1ccc(C2CC(c3cc(Cc4ccc(F)cc4Cl)[nH]n3)CN(C(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is UUXIWLNSOVJHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O2/c1-2-19-3-5-20(6-4-19)22-13-23(18-34(17-22)28(35)33-9-11-36-12-10-33)27-16-25(31-32-27)14-21-7-8-24(30)15-26(21)29/h3-8,15-16,22-23H,2,9-14,17-18H2,1H3,(H,31,32).
What are the key properties of [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 511.04 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141241530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).