About (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one (PubChem CID 161024448) has the molecular formula C23H16F6N2O3S
and a molecular weight of 514.45 g/mol. Its IUPAC name is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one.
Molecular Properties
| Compound Name | (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one |
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| PubChem CID | 161024448 |
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| Molecular Formula | C23H16F6N2O3S |
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| Molecular Weight | 514.45 g/mol |
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| Exact Mass | 514.08 |
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| IUPAC Name | (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one |
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| SMILES | CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C23H16F6N2O3S/c1-13(32)20(14-3-5-19(6-4-14)35(2,33)34)12-18-7-8-30-21(31-18)15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h3-12H,1-2H3/b20-12- |
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| InChIKey | IIMODZBFWQKDBK-NDENLUEZSA-N |
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| XLogP | 5.71 |
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| TPSA | 76.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.45 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one (CID 161024448) is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one?
The InChIKey is IIMODZBFWQKDBK-NDENLUEZSA-N. The full InChI is InChI=1S/C23H16F6N2O3S/c1-13(32)20(14-3-5-19(6-4-14)35(2,33)34)12-18-7-8-30-21(31-18)15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h3-12H,1-2H3/b20-12-.
What are the key properties of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one?
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one has a molecular weight of 514.45 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-methylsulfonylphenyl)but-3-en-2-one is sourced from PubChem (CID 161024448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).