About N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212340) has the molecular formula C28H23ClF3N5O4
and a molecular weight of 585.97 g/mol. Its IUPAC name is N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide |
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| PubChem CID | 46212340 |
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| Molecular Formula | C28H23ClF3N5O4 |
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| Molecular Weight | 585.97 g/mol |
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| Exact Mass | 585.14 |
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| IUPAC Name | N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide |
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| SMILES | O=C(Nc1ccc(N2CCN(C(=O)C(O)c3ccc(Cl)cc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F |
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| InChI | InChI=1S/C28H23ClF3N5O4/c29-19-8-6-17(7-9-19)22(38)27(40)37-14-12-36(13-15-37)21-11-10-20(16-33-21)34-25(39)23-24(28(30,31)32)35-26(41-23)18-4-2-1-3-5-18/h1-11,16,22,38H,12-15H2,(H,34,39) |
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| InChIKey | IMTQPDHVXYXDTO-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 111.80 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.97 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212340) is N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)C(O)c3ccc(Cl)cc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is IMTQPDHVXYXDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O4/c29-19-8-6-17(7-9-19)22(38)27(40)37-14-12-36(13-15-37)21-11-10-20(16-33-21)34-25(39)23-24(28(30,31)32)35-26(41-23)18-4-2-1-3-5-18/h1-11,16,22,38H,12-15H2,(H,34,39).
What are the key properties of N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 585.97 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-(4-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).