About N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide
N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide (PubChem CID 118722750) has the molecular formula C31H34F3N3O2
and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide.
Molecular Properties
| Compound Name | N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide |
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| PubChem CID | 118722750 |
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| Molecular Formula | C31H34F3N3O2 |
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| Molecular Weight | 537.63 g/mol |
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| Exact Mass | 537.26 |
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| IUPAC Name | N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide |
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| SMILES | C/C=C/c1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1C |
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| InChI | InChI=1S/C31H34F3N3O2/c1-5-7-24-19-26(13-10-21(24)2)29(38)36-28(30(39)35-16-17-37(3)4)18-22-11-14-23(15-12-22)25-8-6-9-27(20-25)31(32,33)34/h5-15,19-20,28H,16-18H2,1-4H3,(H,35,39)(H,36,38)/b7-5+ |
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| InChIKey | YNKAPRZFCFBVEL-FNORWQNLSA-N |
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| XLogP | 5.73 |
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| TPSA | 61.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.63 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide (CID 118722750) is N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide is C/C=C/c1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1C.
What is the InChIKey of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide?
The InChIKey is YNKAPRZFCFBVEL-FNORWQNLSA-N. The full InChI is InChI=1S/C31H34F3N3O2/c1-5-7-24-19-26(13-10-21(24)2)29(38)36-28(30(39)35-16-17-37(3)4)18-22-11-14-23(15-12-22)25-8-6-9-27(20-25)31(32,33)34/h5-15,19-20,28H,16-18H2,1-4H3,(H,35,39)(H,36,38)/b7-5+.
What are the key properties of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide?
N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide has a molecular weight of 537.63 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-4-methyl-3-[(E)-prop-1-enyl]benzamide is sourced from PubChem (CID 118722750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).