About N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 72545310) has the molecular formula C27H22ClF3N6O3
and a molecular weight of 570.96 g/mol. Its IUPAC name is N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide |
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| PubChem CID | 72545310 |
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| Molecular Formula | C27H22ClF3N6O3 |
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| Molecular Weight | 570.96 g/mol |
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| Exact Mass | 570.14 |
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| IUPAC Name | N-[6-[4-[(2-chlorophenyl)carbamoyl]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)Nc3ccccc3Cl)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F |
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| InChI | InChI=1S/C27H22ClF3N6O3/c28-19-8-4-5-9-20(19)34-26(39)37-14-12-36(13-15-37)21-11-10-18(16-32-21)33-24(38)22-23(27(29,30)31)35-25(40-22)17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,33,38)(H,34,39) |
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| InChIKey | RHMZKDMQMRKEKY-UHFFFAOYSA-N |
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| XLogP | 6.02 |
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| TPSA | 103.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.96 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 72545310) is N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is RHMZKDMQMRKEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O3/c28-19-8-4-5-9-20(19)34-26(39)37-14-12-36(13-15-37)21-11-10-18(16-32-21)33-24(38)22-23(27(29,30)31)35-25(40-22)17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,33,38)(H,34,39).
What are the key properties of N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 570.96 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2-chlorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 72545310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).