About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide (PubChem CID 145347133) has the molecular formula C25H20F6N4O2S
and a molecular weight of 554.52 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide |
|---|
| PubChem CID | 145347133 |
|---|
| Molecular Formula | C25H20F6N4O2S |
|---|
| Molecular Weight | 554.52 g/mol |
|---|
| Exact Mass | 554.12 |
|---|
| IUPAC Name | (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide |
|---|
| SMILES | NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(SN2CCOCC2)c1 |
|---|
| InChI | InChI=1S/C25H20F6N4O2S/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)38-35-6-8-37-9-7-35/h1-5,10-14H,6-9H2,(H2,32,36)/b21-14+ |
|---|
| InChIKey | YODANZRVVCCBGB-KGENOOAVSA-N |
|---|
| XLogP | 5.55 |
|---|
| TPSA | 81.34 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 554.52 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide (CID 145347133) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide is NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(SN2CCOCC2)c1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide?
The InChIKey is YODANZRVVCCBGB-KGENOOAVSA-N. The full InChI is InChI=1S/C25H20F6N4O2S/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)38-35-6-8-37-9-7-35/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-ylsulfanylphenyl)prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(3-morpholin-4-ylsulfanylphenyl)prop-2-enamide has a molecular weight of 554.52 g/mol, XLogP of 5.55, 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-ylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 145347133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).