About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 130177032) has the molecular formula C25H20F6N4O4S
and a molecular weight of 586.51 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide |
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| PubChem CID | 130177032 |
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| Molecular Formula | C25H20F6N4O4S |
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| Molecular Weight | 586.51 g/mol |
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| Exact Mass | 586.11 |
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| IUPAC Name | (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide |
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| SMILES | NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1 |
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| InChI | InChI=1S/C25H20F6N4O4S/c26-24(27,28)17-10-16(11-18(13-17)25(29,30)31)23-33-5-4-19(34-23)14-21(22(32)36)15-2-1-3-20(12-15)40(37,38)35-6-8-39-9-7-35/h1-5,10-14H,6-9H2,(H2,32,36)/b21-14+ |
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| InChIKey | PGSHKKOBQDOHTP-KGENOOAVSA-N |
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| XLogP | 4.23 |
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| TPSA | 115.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.51 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 130177032) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is PGSHKKOBQDOHTP-KGENOOAVSA-N. The full InChI is InChI=1S/C25H20F6N4O4S/c26-24(27,28)17-10-16(11-18(13-17)25(29,30)31)23-33-5-4-19(34-23)14-21(22(32)36)15-2-1-3-20(12-15)40(37,38)35-6-8-39-9-7-35/h1-5,10-14H,6-9H2,(H2,32,36)/b21-14+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 586.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 130177032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).